============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 5 1.000 41.351 18.758 1.909 -99.200 -91.000 PHE 10 1.000 33.472 18.444 12.368 -99.200 -91.000 TRP 11 1.040 36.768 14.308 12.551 -99.200 -91.000 TRP6 11 1.020 35.133 14.434 14.254 -99.200 -91.000 PHE 18 1.000 40.449 17.705 24.548 -99.200 -91.000 PHE 24 1.000 39.663 30.425 28.817 -99.200 -91.000 PHE 26 1.000 48.233 24.565 34.153 -99.200 -91.000 PHE 35 1.000 43.290 34.918 46.156 -99.200 -91.000 HIS 36 0.900 43.022 31.107 47.502 -99.200 -91.000 TYR 37 0.840 49.640 28.217 45.739 -99.200 -91.000 PHE 58 1.000 39.286 33.297 33.761 -99.200 -91.000 HIS 71 0.900 45.766 29.765 12.301 -99.200 -91.000 HIS 76 0.900 33.343 28.986 17.530 -99.200 -91.000 TYR 99 0.840 34.274 23.895 16.926 -99.200 -91.000 PHE 176 1.000 42.934 44.491 25.594 -99.200 -91.000 HIS 182 0.900 36.599 36.786 33.298 -99.200 -91.000 TYR 188 0.840 28.622 42.887 40.978 -99.200 -91.000 PHE 199 1.000 29.644 20.241 33.021 -99.200 -91.000 HIS 206 0.900 32.885 15.284 42.982 -99.200 -91.000 PHE 208 1.000 28.006 19.639 39.029 -99.200 -91.000 HIS 211 0.900 27.297 24.072 36.437 -99.200 -91.000 TRP 212 1.040 20.151 27.547 38.553 -99.200 -91.000 TRP6 212 1.020 18.908 29.390 37.747 -99.200 -91.000 PHE 214 1.000 27.546 30.238 37.776 -99.200 -91.000 TRP 215 1.040 25.728 25.199 31.906 -99.200 -91.000 TRP6 215 1.020 26.402 24.122 29.920 -99.200 -91.000 PHE 219 1.000 24.413 27.624 26.248 -99.200 -91.000 TYR 229 0.840 26.589 42.557 14.158 -99.200 -91.000 PHE 231 1.000 17.295 37.886 13.291 -99.200 -91.000 TRP 247 1.040 19.710 21.667 11.477 -99.200 -91.000 TRP6 247 1.020 18.689 21.992 13.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j4nA1 MET 1 HA -0.03 -0.10 0.20 -0.75 4.52 3.83 1j4nA1 MET 1 HB2 -0.03 0.04 0.05 -0.04 2.15 2.17 1j4nA1 MET 1 HB3 -0.03 0.02 0.05 -0.04 2.03 2.03 1j4nA1 MET 1 HG2 -0.07 -0.19 -0.19 -0.04 2.63 2.14 1j4nA1 MET 1 HG3 -0.05 -0.02 -0.01 -0.04 2.56 2.44 1j4nA1 MET 1 HE3 -0.13 -0.00 -0.04 -0.04 2.10 1.88 1j4nA1 ALA 2 H -0.05 0.10 -0.03 -0.55 8.40 7.87 1j4nA1 ALA 2 HA -0.09 0.21 0.75 -0.75 4.34 4.46 1j4nA1 ALA 2 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 1j4nA1 SER 3 H -0.08 0.22 -0.07 -0.55 8.46 7.99 1j4nA1 SER 3 HA -0.05 0.24 0.86 -0.75 4.49 4.79 1j4nA1 SER 3 HB2 -0.07 -0.06 0.12 -0.04 3.95 3.91 1j4nA1 SER 3 HB3 -0.05 0.07 -0.09 -0.04 3.93 3.82 1j4nA1 GLU 4 H -0.06 0.16 0.15 -0.55 8.60 8.30 1j4nA1 GLU 4 HA -0.05 0.10 0.36 -0.75 4.29 3.95 1j4nA1 GLU 4 HB2 -0.38 0.08 -0.11 -0.04 2.09 1.64 1j4nA1 GLU 4 HB3 -0.37 -0.16 0.27 -0.04 1.99 1.69 1j4nA1 GLU 4 HG2 -0.08 0.04 0.11 -0.04 2.34 2.37 1j4nA1 GLU 4 HG3 -0.12 -0.01 0.01 -0.04 2.34 2.18 1j4nA1 PHE 5 H -0.49 0.20 0.20 -0.55 8.34 7.70 1j4nA1 PHE 5 HA 0.05 0.06 0.66 -0.75 4.62 4.63 1j4nA1 PHE 5 HB2 0.04 -0.04 0.25 -0.04 3.15 3.35 1j4nA1 PHE 5 HB3 0.03 0.06 0.16 -0.04 3.06 3.27 1j4nA1 PHE 5 HD2 0.02 -0.03 -0.18 -0.04 7.28 7.05 1j4nA1 PHE 5 HE2 0.01 0.05 -0.02 -0.04 7.38 7.38 1j4nA1 PHE 5 HZ 0.01 0.05 -0.00 -0.04 7.32 7.34 1j4nA1 LYS 6 H -0.14 0.55 -0.38 -0.55 8.42 7.90 1j4nA1 LYS 6 HA 0.12 0.04 0.41 -0.75 4.32 4.14 1j4nA1 LYS 6 HB2 -0.12 0.02 0.09 -0.04 1.87 1.81 1j4nA1 LYS 6 HB3 -0.06 -0.02 -0.08 -0.04 1.79 1.58 1j4nA1 LYS 6 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 1j4nA1 LYS 6 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.35 1j4nA1 LYS 6 HD2 -0.05 0.18 0.09 -0.04 1.69 1.87 1j4nA1 LYS 6 HD3 0.02 -0.14 0.22 -0.04 1.68 1.74 1j4nA1 LYS 6 HE2 0.02 -0.05 0.08 -0.04 2.99 2.99 1j4nA1 LYS 6 HE3 0.03 -0.06 0.06 -0.04 2.99 2.98 1j4nA1 LYS 7 H 0.07 0.17 -0.55 -0.55 8.42 7.56 1j4nA1 LYS 7 HA -0.11 0.12 0.50 -0.75 4.32 4.07 1j4nA1 LYS 7 HB2 0.09 0.21 0.09 -0.04 1.87 2.22 1j4nA1 LYS 7 HB3 0.23 -0.02 -0.05 -0.04 1.79 1.91 1j4nA1 LYS 7 HG2 0.14 0.00 -0.03 -0.04 1.46 1.53 1j4nA1 LYS 7 HG3 0.17 -0.02 0.01 -0.04 1.46 1.57 1j4nA1 LYS 7 HD2 -0.10 0.01 -0.16 -0.04 1.69 1.40 1j4nA1 LYS 7 HD3 -0.01 0.02 -0.22 -0.04 1.68 1.43 1j4nA1 LYS 7 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1j4nA1 LYS 7 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1j4nA1 LYS 8 H 0.21 -0.01 -0.03 -0.55 8.42 8.04 1j4nA1 LYS 8 HA 0.28 0.02 0.34 -0.75 4.32 4.21 1j4nA1 LYS 8 HB2 0.26 0.02 0.33 -0.04 1.87 2.43 1j4nA1 LYS 8 HB3 0.12 0.05 0.06 -0.04 1.79 1.98 1j4nA1 LYS 8 HG2 0.17 -0.02 0.07 -0.04 1.46 1.64 1j4nA1 LYS 8 HG3 0.14 -0.00 0.07 -0.04 1.46 1.63 1j4nA1 LYS 8 HD2 0.08 0.03 -0.01 -0.04 1.69 1.74 1j4nA1 LYS 8 HD3 0.14 -0.02 0.02 -0.04 1.68 1.78 1j4nA1 LYS 8 HE2 0.08 -0.00 0.00 -0.04 2.99 3.03 1j4nA1 LYS 8 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 1j4nA1 LEU 9 H 0.19 0.48 0.05 -0.55 8.37 8.54 1j4nA1 LEU 9 HA 0.06 0.00 0.35 -0.75 4.35 4.00 1j4nA1 LEU 9 HB2 0.16 0.03 0.10 -0.04 1.64 1.88 1j4nA1 LEU 9 HB3 0.07 0.08 -0.03 -0.04 1.64 1.72 1j4nA1 LEU 9 HG 0.01 0.02 0.06 -0.04 1.64 1.69 1j4nA1 LEU 9 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1j4nA1 LEU 9 HD23 0.14 0.01 0.01 -0.04 0.89 1.00 1j4nA1 PHE 10 H 0.14 0.26 -0.50 -0.55 8.34 7.68 1j4nA1 PHE 10 HA -0.14 0.01 0.44 -0.75 4.62 4.17 1j4nA1 PHE 10 HB2 -0.27 0.12 0.19 -0.04 3.15 3.15 1j4nA1 PHE 10 HB3 -0.50 0.21 0.25 -0.04 3.06 2.97 1j4nA1 PHE 10 HD2 -1.07 0.04 -0.08 -0.04 7.28 6.12 1j4nA1 PHE 10 HE2 -0.99 -0.06 -0.09 -0.04 7.38 6.20 1j4nA1 PHE 10 HZ -0.38 0.09 -0.12 -0.04 7.32 6.87 1j4nA1 TRP 11 H 0.09 0.60 0.11 -0.55 7.97 8.22 1j4nA1 TRP 11 HA 0.19 -0.05 0.43 -0.75 4.62 4.43 1j4nA1 TRP 11 HB2 0.12 0.09 0.12 -0.04 3.23 3.53 1j4nA1 TRP 11 HB3 0.10 -0.06 0.03 -0.04 3.23 3.26 1j4nA1 TRP 11 HD1 0.08 -0.05 -0.15 -0.04 7.22 7.06 1j4nA1 TRP 11 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.10 1j4nA1 TRP 11 HE3 0.19 -0.06 0.06 -0.04 7.59 7.74 1j4nA1 TRP 11 HZ2 -0.06 0.00 0.00 -0.04 7.44 7.35 1j4nA1 TRP 11 HZ3 0.21 -0.01 0.02 -0.04 7.13 7.31 1j4nA1 TRP 11 HH2 0.09 -0.00 0.01 -0.04 7.19 7.25 1j4nA1 ARG 12 H 0.20 0.71 -0.25 -0.55 8.46 8.57 1j4nA1 ARG 12 HA 0.12 -0.05 0.38 -0.75 4.34 4.04 1j4nA1 ARG 12 HB2 0.06 0.23 0.12 -0.04 1.90 2.27 1j4nA1 ARG 12 HB3 0.02 -0.06 0.00 -0.04 1.80 1.73 1j4nA1 ARG 12 HG2 0.07 -0.05 -0.00 -0.04 1.67 1.64 1j4nA1 ARG 12 HG3 0.12 0.05 -0.08 -0.04 1.67 1.72 1j4nA1 ARG 12 HD2 0.03 -0.05 -0.18 -0.04 3.22 2.98 1j4nA1 ARG 12 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 1j4nA1 ALA 13 H 0.01 0.59 -0.18 -0.55 8.40 8.28 1j4nA1 ALA 13 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 1j4nA1 ALA 13 HB3 0.00 0.06 0.25 -0.04 1.41 1.68 1j4nA1 VAL 14 H -0.03 0.51 0.11 -0.55 8.24 8.27 1j4nA1 VAL 14 HA 0.09 -0.05 0.31 -0.75 4.13 3.72 1j4nA1 VAL 14 HB 0.36 0.10 0.15 -0.04 2.12 2.69 1j4nA1 VAL 14 HG13 0.27 0.00 -0.10 -0.04 0.97 1.11 1j4nA1 VAL 14 HG23 -0.17 0.03 -0.00 -0.04 0.95 0.76 1j4nA1 VAL 15 H 0.17 0.79 -0.24 -0.55 8.24 8.41 1j4nA1 VAL 15 HA 0.17 -0.01 0.49 -0.75 4.13 4.03 1j4nA1 VAL 15 HB 0.11 0.11 0.14 -0.04 2.12 2.45 1j4nA1 VAL 15 HG13 0.11 -0.03 -0.08 -0.04 0.97 0.93 1j4nA1 VAL 15 HG23 0.13 0.04 0.04 -0.04 0.95 1.12 1j4nA1 ALA 16 H 0.04 0.78 0.04 -0.55 8.40 8.72 1j4nA1 ALA 16 HA 0.02 -0.03 0.53 -0.75 4.34 4.11 1j4nA1 ALA 16 HB3 -0.03 0.01 0.17 -0.04 1.41 1.51 1j4nA1 GLU 17 H -0.08 0.96 -0.14 -0.55 8.60 8.80 1j4nA1 GLU 17 HA -0.15 -0.07 0.38 -0.75 4.29 3.70 1j4nA1 GLU 17 HB2 -0.60 -0.02 -0.04 -0.04 2.09 1.38 1j4nA1 GLU 17 HB3 -0.29 0.26 0.06 -0.04 1.99 1.97 1j4nA1 GLU 17 HG2 -0.66 0.00 -0.05 -0.04 2.34 1.59 1j4nA1 GLU 17 HG3 -0.20 0.02 -0.09 -0.04 2.34 2.03 1j4nA1 PHE 18 H 0.15 0.35 -0.38 -0.55 8.34 7.90 1j4nA1 PHE 18 HA 0.00 0.12 0.59 -0.75 4.62 4.58 1j4nA1 PHE 18 HB2 0.03 -0.05 0.16 -0.04 3.15 3.26 1j4nA1 PHE 18 HB3 0.02 0.10 0.30 -0.04 3.06 3.44 1j4nA1 PHE 18 HD2 0.03 0.11 0.09 -0.04 7.28 7.47 1j4nA1 PHE 18 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 1j4nA1 PHE 18 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 1j4nA1 LEU 19 H 0.10 0.77 0.16 -0.55 8.37 8.85 1j4nA1 LEU 19 HA -0.27 0.05 0.51 -0.75 4.35 3.87 1j4nA1 LEU 19 HB2 0.01 0.05 0.21 -0.04 1.64 1.87 1j4nA1 LEU 19 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 1j4nA1 LEU 19 HG 0.19 0.12 0.09 -0.04 1.64 2.00 1j4nA1 LEU 19 HD13 0.05 -0.01 0.00 -0.04 0.93 0.92 1j4nA1 LEU 19 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1j4nA1 ALA 20 H -0.05 0.68 -0.09 -0.55 8.40 8.40 1j4nA1 ALA 20 HA -0.04 0.01 0.39 -0.75 4.34 3.94 1j4nA1 ALA 20 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 1j4nA1 MET 21 H -0.08 0.35 -0.50 -0.55 8.47 7.69 1j4nA1 MET 21 HA 0.12 0.00 0.44 -0.75 4.52 4.33 1j4nA1 MET 21 HB2 -0.07 0.24 0.19 -0.04 2.15 2.48 1j4nA1 MET 21 HB3 0.02 -0.07 -0.04 -0.04 2.03 1.91 1j4nA1 MET 21 HG2 0.01 -0.05 0.05 -0.04 2.63 2.60 1j4nA1 MET 21 HG3 0.04 -0.03 0.06 -0.04 2.56 2.59 1j4nA1 MET 21 HE3 0.16 -0.01 -0.01 -0.04 2.10 2.20 1j4nA1 ILE 22 H -0.18 0.39 -0.30 -0.55 8.25 7.61 1j4nA1 ILE 22 HA -0.08 0.08 0.43 -0.75 4.18 3.86 1j4nA1 ILE 22 HB -0.18 0.20 0.25 -0.04 1.89 2.11 1j4nA1 ILE 22 HG12 -0.26 0.02 0.14 -0.04 1.49 1.35 1j4nA1 ILE 22 HG13 -0.57 0.18 0.19 -0.04 1.21 0.96 1j4nA1 ILE 22 HG23 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1j4nA1 ILE 22 HD13 -0.42 -0.03 0.02 -0.04 0.88 0.42 1j4nA1 LEU 23 H -0.04 0.38 -0.07 -0.55 8.37 8.09 1j4nA1 LEU 23 HA 0.01 0.02 0.37 -0.75 4.35 4.00 1j4nA1 LEU 23 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 1j4nA1 LEU 23 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1j4nA1 LEU 23 HG -0.06 0.08 0.08 -0.04 1.64 1.70 1j4nA1 LEU 23 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1j4nA1 LEU 23 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.77 1j4nA1 PHE 24 H 0.14 0.52 -0.23 -0.55 8.34 8.21 1j4nA1 PHE 24 HA -0.10 -0.02 0.35 -0.75 4.62 4.09 1j4nA1 PHE 24 HB2 -0.07 0.05 0.09 -0.04 3.15 3.18 1j4nA1 PHE 24 HB3 -0.06 0.10 0.22 -0.04 3.06 3.28 1j4nA1 PHE 24 HD2 -0.08 -0.03 0.05 -0.04 7.28 7.17 1j4nA1 PHE 24 HE2 -0.02 0.01 0.06 -0.04 7.38 7.40 1j4nA1 PHE 24 HZ 0.29 0.00 -0.01 -0.04 7.32 7.56 1j4nA1 ILE 25 H -0.08 0.59 -0.01 -0.55 8.25 8.20 1j4nA1 ILE 25 HA -0.62 -0.06 0.40 -0.75 4.18 3.15 1j4nA1 ILE 25 HB -0.08 0.12 0.16 -0.04 1.89 2.05 1j4nA1 ILE 25 HG12 -0.08 0.11 0.11 -0.04 1.49 1.59 1j4nA1 ILE 25 HG13 -0.04 -0.06 0.08 -0.04 1.21 1.15 1j4nA1 ILE 25 HG23 -0.12 0.00 -0.12 -0.04 0.93 0.65 1j4nA1 ILE 25 HD13 -0.33 -0.02 0.05 -0.04 0.88 0.54 1j4nA1 PHE 26 H 0.06 0.65 -0.11 -0.55 8.34 8.38 1j4nA1 PHE 26 HA -0.11 0.00 0.29 -0.75 4.62 4.05 1j4nA1 PHE 26 HB2 -0.08 0.02 0.11 -0.04 3.15 3.16 1j4nA1 PHE 26 HB3 -0.08 0.03 0.13 -0.04 3.06 3.09 1j4nA1 PHE 26 HD2 -0.06 0.01 -0.17 -0.04 7.28 7.02 1j4nA1 PHE 26 HE2 -0.05 0.00 -0.08 -0.04 7.38 7.21 1j4nA1 PHE 26 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 1j4nA1 ILE 27 H 0.05 0.72 -0.10 -0.55 8.25 8.38 1j4nA1 ILE 27 HA -0.04 0.01 0.45 -0.75 4.18 3.84 1j4nA1 ILE 27 HB -0.05 0.11 0.20 -0.04 1.89 2.11 1j4nA1 ILE 27 HG12 0.11 -0.07 0.03 -0.04 1.49 1.52 1j4nA1 ILE 27 HG13 0.14 0.15 0.15 -0.04 1.21 1.60 1j4nA1 ILE 27 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.72 1j4nA1 ILE 27 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.77 1j4nA1 SER 28 H -0.39 0.75 0.08 -0.55 8.46 8.34 1j4nA1 SER 28 HA -0.43 -0.02 0.31 -0.75 4.49 3.59 1j4nA1 SER 28 HB2 -1.28 0.05 0.12 -0.04 3.95 2.81 1j4nA1 SER 28 HB3 -2.79 -0.05 -0.06 -0.04 3.93 1.00 1j4nA1 ILE 29 H -0.44 0.48 0.10 -0.55 8.25 7.85 1j4nA1 ILE 29 HA -0.05 -0.01 0.45 -0.75 4.18 3.82 1j4nA1 ILE 29 HB -0.18 0.14 0.01 -0.04 1.89 1.81 1j4nA1 ILE 29 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 1j4nA1 ILE 29 HG13 -0.22 -0.04 0.11 -0.04 1.21 1.02 1j4nA1 ILE 29 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.64 1j4nA1 ILE 29 HD13 -0.05 0.04 -0.00 -0.04 0.88 0.83 1j4nA1 GLY 30 H -0.33 0.33 -0.61 -0.55 8.43 7.27 1j4nA1 GLY 30 HA2 -0.30 -0.06 0.33 -0.51 4.01 3.47 1j4nA1 GLY 30 HA3 -0.44 0.27 0.34 -0.51 4.01 3.66 1j4nA1 SER 31 H -0.18 0.44 -0.21 -0.55 8.46 7.97 1j4nA1 SER 31 HA -0.07 0.02 0.49 -0.75 4.49 4.18 1j4nA1 SER 31 HB2 -0.09 0.06 0.11 -0.04 3.95 3.98 1j4nA1 SER 31 HB3 -0.08 0.10 0.18 -0.04 3.93 4.08 1j4nA1 ALA 32 H -0.03 0.57 -0.01 -0.55 8.40 8.38 1j4nA1 ALA 32 HA -0.01 -0.06 0.41 -0.75 4.34 3.92 1j4nA1 ALA 32 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 1j4nA1 LEU 33 H 0.04 0.57 -0.28 -0.55 8.37 8.15 1j4nA1 LEU 33 HA 0.28 0.02 0.57 -0.75 4.35 4.46 1j4nA1 LEU 33 HB2 0.07 0.17 -0.01 -0.04 1.64 1.83 1j4nA1 LEU 33 HB3 0.24 -0.04 0.05 -0.04 1.64 1.85 1j4nA1 LEU 33 HG 0.05 0.19 -0.04 -0.04 1.64 1.80 1j4nA1 LEU 33 HD13 0.03 0.00 -0.09 -0.04 0.93 0.82 1j4nA1 LEU 33 HD23 0.17 -0.07 -0.03 -0.04 0.89 0.92 1j4nA1 GLY 34 H 0.07 0.37 -0.47 -0.55 8.43 7.86 1j4nA1 GLY 34 HA2 0.03 0.06 0.29 -0.51 4.01 3.88 1j4nA1 GLY 34 HA3 0.04 0.08 0.31 -0.51 4.01 3.93 1j4nA1 PHE 35 H 0.48 0.23 -0.39 -0.55 8.34 8.11 1j4nA1 PHE 35 HA 0.01 0.12 0.49 -0.75 4.62 4.48 1j4nA1 PHE 35 HB2 -0.06 -0.02 -0.07 -0.04 3.15 2.96 1j4nA1 PHE 35 HB3 -0.07 -0.04 0.03 -0.04 3.06 2.94 1j4nA1 PHE 35 HD2 -0.17 0.03 -0.30 -0.04 7.28 6.80 1j4nA1 PHE 35 HE2 -0.30 0.04 0.03 -0.04 7.38 7.11 1j4nA1 PHE 35 HZ -0.18 -0.01 -0.00 -0.04 7.32 7.09 1j4nA1 HIS 36 H -0.26 0.39 -0.25 -0.55 8.41 7.75 1j4nA1 HIS 36 HA -0.55 -0.01 0.43 -0.75 4.63 3.75 1j4nA1 HIS 36 HB2 -0.19 0.24 0.10 -0.04 3.26 3.37 1j4nA1 HIS 36 HB3 -0.37 -0.05 0.21 -0.04 3.20 2.94 1j4nA1 HIS 36 HD2 -0.60 -0.00 0.02 -0.04 6.97 6.34 1j4nA1 HIS 36 HE1 0.11 -0.03 0.00 -0.04 7.75 7.78 1j4nA1 TYR 37 H 0.13 0.21 -1.11 -0.55 8.29 6.97 1j4nA1 TYR 37 HA -0.02 0.21 1.32 -0.75 4.56 5.31 1j4nA1 TYR 37 HB2 0.00 0.28 0.14 -0.04 3.06 3.44 1j4nA1 TYR 37 HB3 -0.00 -0.05 0.19 -0.04 2.98 3.07 1j4nA1 TYR 37 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 1j4nA1 TYR 37 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.69 1j4nA1 PRO 38 HA 0.02 0.13 0.64 -0.51 4.44 4.72 1j4nA1 PRO 38 HB2 -0.03 0.01 -0.07 -0.04 2.28 2.15 1j4nA1 PRO 38 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 1j4nA1 PRO 38 HG2 -0.05 -0.06 0.01 -0.04 2.03 1.88 1j4nA1 PRO 38 HG3 -0.01 0.10 -0.08 -0.04 2.03 1.99 1j4nA1 PRO 38 HD2 -0.11 0.11 -0.01 -0.04 3.68 3.64 1j4nA1 PRO 38 HD3 -0.10 -0.01 -1.29 -0.04 3.65 2.22 1j4nA1 ILE 39 H -0.10 0.15 0.03 -0.55 8.25 7.78 1j4nA1 ILE 39 HA -0.07 -0.06 0.34 -0.75 4.18 3.63 1j4nA1 ILE 39 HB -0.06 0.02 0.02 -0.04 1.89 1.83 1j4nA1 ILE 39 HG12 -0.21 -0.03 0.17 -0.04 1.49 1.37 1j4nA1 ILE 39 HG13 -0.32 0.07 0.28 -0.04 1.21 1.20 1j4nA1 ILE 39 HG23 -0.07 -0.00 0.00 -0.04 0.93 0.82 1j4nA1 ILE 39 HD13 -0.48 0.03 0.06 -0.04 0.88 0.44 1j4nA1 LYS 40 H -0.04 -0.04 0.15 -0.55 8.42 7.94 1j4nA1 LYS 40 HA -0.00 0.13 0.48 -0.75 4.32 4.17 1j4nA1 LYS 40 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1j4nA1 LYS 40 HB3 -0.01 -0.04 0.23 -0.04 1.79 1.93 1j4nA1 LYS 40 HG2 0.01 0.02 0.22 -0.04 1.46 1.66 1j4nA1 LYS 40 HG3 0.00 0.34 -0.24 -0.04 1.46 1.52 1j4nA1 LYS 40 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1j4nA1 LYS 40 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.60 1j4nA1 LYS 40 HE2 -0.00 -0.04 0.06 -0.04 2.99 2.97 1j4nA1 LYS 40 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 1j4nA1 SER 41 H -0.03 0.18 0.15 -0.55 8.46 8.21 1j4nA1 SER 41 HA -0.03 0.07 0.38 -0.75 4.49 4.16 1j4nA1 SER 41 HB2 -0.01 0.22 -0.00 -0.04 3.95 4.11 1j4nA1 SER 41 HB3 -0.01 -0.02 0.22 -0.04 3.93 4.08 1j4nA1 ASN 42 H -0.03 -0.19 -0.50 -0.55 8.53 7.27 1j4nA1 ASN 42 HA -0.02 0.23 0.82 -0.75 4.76 5.03 1j4nA1 ASN 42 HB2 -0.02 -0.01 -0.03 -0.04 2.88 2.78 1j4nA1 ASN 42 HB3 -0.02 -0.16 0.13 -0.04 2.79 2.69 1j4nA1 ASN 42 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1j4nA1 ASN 42 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 1j4nA1 GLN 43 H -0.02 0.12 -0.01 -0.55 8.47 8.01 1j4nA1 GLN 43 HA -0.04 0.14 0.49 -0.75 4.36 4.19 1j4nA1 GLN 43 HB2 -0.04 0.10 -0.32 -0.04 2.15 1.85 1j4nA1 GLN 43 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.05 1j4nA1 GLN 43 HG2 -0.04 -0.03 0.04 -0.04 2.40 2.33 1j4nA1 GLN 43 HG3 -0.04 -0.03 0.03 -0.04 2.39 2.31 1j4nA1 GLN 43 HE21 -0.09 -0.00 0.06 -0.04 6.97 6.89 1j4nA1 GLN 43 HE22 -0.06 -0.05 0.02 -0.04 7.69 7.56 1j4nA1 THR 44 H -0.03 0.23 0.04 -0.55 8.28 7.96 1j4nA1 THR 44 HA -0.02 0.15 1.02 -0.75 4.39 4.79 1j4nA1 THR 44 HB -0.01 0.01 0.01 -0.04 4.32 4.29 1j4nA1 THR 44 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 1j4nA1 THR 45 H -0.01 0.09 0.09 -0.55 8.28 7.91 1j4nA1 THR 45 HA -0.01 0.01 0.32 -0.75 4.39 3.96 1j4nA1 THR 45 HB 0.00 -0.08 0.21 -0.04 4.32 4.41 1j4nA1 THR 45 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.15 1j4nA1 GLY 46 H 0.00 0.22 0.20 -0.55 8.43 8.31 1j4nA1 GLY 46 HA2 -0.02 0.14 0.54 -0.51 4.01 4.15 1j4nA1 GLY 46 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 1j4nA1 ALA 47 H -0.02 0.18 0.12 -0.55 8.40 8.13 1j4nA1 ALA 47 HA 0.06 0.09 0.61 -0.75 4.34 4.34 1j4nA1 ALA 47 HB3 0.08 0.05 0.05 -0.04 1.41 1.55 1j4nA1 VAL 48 H 0.09 0.13 0.15 -0.55 8.24 8.06 1j4nA1 VAL 48 HA 0.14 0.12 0.74 -0.75 4.13 4.38 1j4nA1 VAL 48 HB 0.02 -0.03 0.14 -0.04 2.12 2.22 1j4nA1 VAL 48 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.91 1j4nA1 VAL 48 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1j4nA1 GLN 49 H -0.07 0.15 0.12 -0.55 8.47 8.13 1j4nA1 GLN 49 HA -0.80 0.03 0.34 -0.75 4.36 3.18 1j4nA1 GLN 49 HB2 -1.19 0.08 0.09 -0.04 2.15 1.08 1j4nA1 GLN 49 HB3 -0.35 -0.03 0.04 -0.04 2.02 1.64 1j4nA1 GLN 49 HG2 -0.40 0.04 -0.10 -0.04 2.40 1.90 1j4nA1 GLN 49 HG3 -0.34 -0.10 -0.47 -0.04 2.39 1.45 1j4nA1 GLN 49 HE21 -0.32 0.25 0.19 -0.04 6.97 7.05 1j4nA1 GLN 49 HE22 -0.37 -0.02 0.02 -0.04 7.69 7.28 1j4nA1 ASP 50 H -0.27 0.19 0.16 -0.55 8.40 7.93 1j4nA1 ASP 50 HA -0.09 0.18 0.82 -0.75 4.63 4.79 1j4nA1 ASP 50 HB2 -0.05 0.17 0.11 -0.04 2.71 2.90 1j4nA1 ASP 50 HB3 -0.07 -0.02 0.23 -0.04 2.70 2.80 1j4nA1 ASN 51 H -0.08 0.28 0.13 -0.55 8.53 8.31 1j4nA1 ASN 51 HA -0.08 0.12 0.41 -0.75 4.76 4.46 1j4nA1 ASN 51 HB2 -0.05 0.02 0.08 -0.04 2.88 2.89 1j4nA1 ASN 51 HB3 -0.04 0.06 0.01 -0.04 2.79 2.77 1j4nA1 ASN 51 HD21 -0.10 0.01 -0.08 -0.04 7.03 6.82 1j4nA1 ASN 51 HD22 -0.07 0.05 -0.02 -0.04 7.74 7.67 1j4nA1 VAL 52 H -0.03 0.09 -0.13 -0.55 8.24 7.62 1j4nA1 VAL 52 HA -0.00 0.15 0.54 -0.75 4.13 4.07 1j4nA1 VAL 52 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1j4nA1 VAL 52 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1j4nA1 VAL 52 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 1j4nA1 LYS 53 H -0.03 0.04 -0.19 -0.55 8.42 7.69 1j4nA1 LYS 53 HA -0.01 0.07 0.32 -0.75 4.32 3.94 1j4nA1 LYS 53 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 1j4nA1 LYS 53 HB3 -0.05 0.12 0.15 -0.04 1.79 1.97 1j4nA1 LYS 53 HG2 -0.02 0.02 -0.29 -0.04 1.46 1.13 1j4nA1 LYS 53 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.39 1j4nA1 LYS 53 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1j4nA1 LYS 53 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 1j4nA1 LYS 53 HE2 -0.01 0.09 -0.04 -0.04 2.99 2.99 1j4nA1 LYS 53 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1j4nA1 VAL 54 H -0.04 0.40 -0.19 -0.55 8.24 7.87 1j4nA1 VAL 54 HA 0.05 0.07 0.31 -0.75 4.13 3.81 1j4nA1 VAL 54 HB -0.02 0.01 0.03 -0.04 2.12 2.10 1j4nA1 VAL 54 HG13 0.13 0.01 -0.08 -0.04 0.97 0.99 1j4nA1 VAL 54 HG23 -0.09 0.10 0.02 -0.04 0.95 0.95 1j4nA1 SER 55 H 0.00 0.50 -0.20 -0.55 8.46 8.22 1j4nA1 SER 55 HA -0.12 0.01 0.42 -0.75 4.49 4.05 1j4nA1 SER 55 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 1j4nA1 SER 55 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 1j4nA1 LEU 56 H 0.02 0.77 -0.18 -0.55 8.37 8.44 1j4nA1 LEU 56 HA 0.04 -0.04 0.50 -0.75 4.35 4.10 1j4nA1 LEU 56 HB2 0.02 0.13 0.08 -0.04 1.64 1.83 1j4nA1 LEU 56 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 1j4nA1 LEU 56 HG 0.04 0.12 0.04 -0.04 1.64 1.80 1j4nA1 LEU 56 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1j4nA1 LEU 56 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 1j4nA1 ALA 57 H 0.02 0.54 -0.16 -0.55 8.40 8.26 1j4nA1 ALA 57 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 1j4nA1 ALA 57 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1j4nA1 PHE 58 H 0.20 0.55 -0.12 -0.55 8.34 8.41 1j4nA1 PHE 58 HA 0.09 0.02 0.46 -0.75 4.62 4.44 1j4nA1 PHE 58 HB2 -0.58 0.10 0.14 -0.04 3.15 2.77 1j4nA1 PHE 58 HB3 -0.26 -0.01 -0.08 -0.04 3.06 2.67 1j4nA1 PHE 58 HD2 0.05 0.10 0.01 -0.04 7.28 7.39 1j4nA1 PHE 58 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.18 1j4nA1 PHE 58 HZ -0.10 0.06 -0.06 -0.04 7.32 7.18 1j4nA1 GLY 59 H 0.02 0.63 -0.05 -0.55 8.43 8.49 1j4nA1 GLY 59 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 1j4nA1 GLY 59 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1j4nA1 LEU 60 H -0.03 0.89 -0.03 -0.55 8.37 8.65 1j4nA1 LEU 60 HA -0.15 -0.05 0.48 -0.75 4.35 3.87 1j4nA1 LEU 60 HB2 -0.04 0.17 0.04 -0.04 1.64 1.76 1j4nA1 LEU 60 HB3 -0.07 -0.07 0.04 -0.04 1.64 1.50 1j4nA1 LEU 60 HG -0.03 0.10 0.09 -0.04 1.64 1.76 1j4nA1 LEU 60 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 1j4nA1 LEU 60 HD23 -0.20 -0.03 -0.07 -0.04 0.89 0.55 1j4nA1 SER 61 H -0.00 0.45 -0.42 -0.55 8.46 7.94 1j4nA1 SER 61 HA -0.00 -0.01 0.40 -0.75 4.49 4.13 1j4nA1 SER 61 HB2 0.21 0.21 0.26 -0.04 3.95 4.60 1j4nA1 SER 61 HB3 0.29 -0.12 0.06 -0.04 3.93 4.12 1j4nA1 ILE 62 H -0.07 0.49 -0.15 -0.55 8.25 7.97 1j4nA1 ILE 62 HA -0.25 -0.00 0.37 -0.75 4.18 3.54 1j4nA1 ILE 62 HB -0.12 0.14 0.20 -0.04 1.89 2.07 1j4nA1 ILE 62 HG12 -0.18 0.30 0.12 -0.04 1.49 1.69 1j4nA1 ILE 62 HG13 -0.22 -0.03 0.01 -0.04 1.21 0.93 1j4nA1 ILE 62 HG23 -0.16 -0.00 -0.17 -0.04 0.93 0.56 1j4nA1 ILE 62 HD13 -1.11 -0.02 -0.06 -0.04 0.88 -0.35 1j4nA1 ALA 63 H -0.13 0.63 0.02 -0.55 8.40 8.37 1j4nA1 ALA 63 HA -0.13 0.07 0.23 -0.75 4.34 3.75 1j4nA1 ALA 63 HB3 -0.20 -0.01 0.05 -0.04 1.41 1.21 1j4nA1 THR 64 H -0.09 0.73 -0.26 -0.55 8.28 8.11 1j4nA1 THR 64 HA -0.06 -0.02 0.38 -0.75 4.39 3.94 1j4nA1 THR 64 HB -0.04 0.13 0.17 -0.04 4.32 4.54 1j4nA1 THR 64 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 1j4nA1 LEU 65 H -0.07 0.83 0.04 -0.55 8.37 8.62 1j4nA1 LEU 65 HA -0.04 -0.02 0.47 -0.75 4.35 4.01 1j4nA1 LEU 65 HB2 -0.12 0.18 0.16 -0.04 1.64 1.82 1j4nA1 LEU 65 HB3 -0.09 -0.09 -0.05 -0.04 1.64 1.37 1j4nA1 LEU 65 HG -0.04 -0.06 0.06 -0.04 1.64 1.56 1j4nA1 LEU 65 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1j4nA1 LEU 65 HD23 0.01 0.03 -0.06 -0.04 0.89 0.82 1j4nA1 ALA 66 H -0.09 1.01 -0.11 -0.55 8.40 8.66 1j4nA1 ALA 66 HA -0.05 -0.05 0.38 -0.75 4.34 3.87 1j4nA1 ALA 66 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 1j4nA1 GLN 67 H -0.05 0.43 -0.37 -0.55 8.47 7.93 1j4nA1 GLN 67 HA -0.05 -0.00 0.52 -0.75 4.36 4.08 1j4nA1 GLN 67 HB2 -0.06 -0.06 0.12 -0.04 2.15 2.11 1j4nA1 GLN 67 HB3 -0.05 0.22 0.23 -0.04 2.02 2.38 1j4nA1 GLN 67 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.27 1j4nA1 GLN 67 HG3 -0.05 0.01 -0.17 -0.04 2.39 2.14 1j4nA1 GLN 67 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.85 1j4nA1 GLN 67 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 1j4nA1 SER 68 H -0.02 0.45 -0.07 -0.55 8.46 8.27 1j4nA1 SER 68 HA 0.03 0.08 0.57 -0.75 4.49 4.41 1j4nA1 SER 68 HB2 -0.01 0.01 0.16 -0.04 3.95 4.08 1j4nA1 SER 68 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 1j4nA1 VAL 69 H 0.03 0.53 -0.01 -0.55 8.24 8.24 1j4nA1 VAL 69 HA 0.03 0.22 0.88 -0.75 4.13 4.51 1j4nA1 VAL 69 HB -0.05 -0.12 0.17 -0.04 2.12 2.08 1j4nA1 VAL 69 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.78 1j4nA1 VAL 69 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 1j4nA1 GLY 70 H 0.10 0.43 -0.14 -0.55 8.43 8.27 1j4nA1 GLY 70 HA2 0.03 -0.14 0.27 -0.51 4.01 3.67 1j4nA1 GLY 70 HA3 0.04 0.37 0.34 -0.51 4.01 4.26 1j4nA1 HIS 71 H 0.62 0.15 -0.34 -0.55 8.41 8.30 1j4nA1 HIS 71 HA 0.00 0.16 0.51 -0.75 4.63 4.54 1j4nA1 HIS 71 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 1j4nA1 HIS 71 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 1j4nA1 HIS 71 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1j4nA1 HIS 71 HE1 -0.02 0.33 -0.02 -0.04 7.75 8.00 1j4nA1 ILE 72 H -0.14 0.19 -0.35 -0.55 8.25 7.40 1j4nA1 ILE 72 HA -0.11 0.14 0.59 -0.75 4.18 4.05 1j4nA1 ILE 72 HB -0.13 0.04 0.17 -0.04 1.89 1.93 1j4nA1 ILE 72 HG12 -0.35 0.02 -0.05 -0.04 1.49 1.07 1j4nA1 ILE 72 HG13 -0.82 -0.10 -0.02 -0.04 1.21 0.22 1j4nA1 ILE 72 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1j4nA1 ILE 72 HD13 -0.19 0.01 0.06 -0.04 0.88 0.71 1j4nA1 SER 73 H -0.01 0.26 0.11 -0.55 8.46 8.26 1j4nA1 SER 73 HA 0.06 0.31 1.01 -0.75 4.49 5.12 1j4nA1 SER 73 HB2 -0.19 -0.05 0.04 -0.04 3.95 3.71 1j4nA1 SER 73 HB3 -0.07 0.05 -0.00 -0.04 3.93 3.87 1j4nA1 GLY 74 H 0.06 0.24 0.06 -0.55 8.43 8.24 1j4nA1 GLY 74 HA2 0.08 0.21 0.36 -0.51 4.01 4.15 1j4nA1 GLY 74 HA3 0.24 0.16 0.77 -0.51 4.01 4.67 1j4nA1 ALA 75 H 0.04 -0.03 -0.23 -0.55 8.40 7.63 1j4nA1 ALA 75 HA -0.03 -0.04 0.11 -0.75 4.34 3.62 1j4nA1 ALA 75 HB3 -0.04 0.04 -0.10 -0.04 1.41 1.27 1j4nA1 HIS 76 H 0.24 0.05 -0.27 -0.55 8.41 7.88 1j4nA1 HIS 76 HA -0.05 0.20 0.35 -0.75 4.63 4.37 1j4nA1 HIS 76 HB2 -0.09 -0.11 0.05 -0.04 3.26 3.07 1j4nA1 HIS 76 HB3 0.00 -0.15 -0.06 -0.04 3.20 2.95 1j4nA1 HIS 76 HD2 0.01 -0.18 -0.45 -0.04 6.97 6.30 1j4nA1 HIS 76 HE1 0.05 0.02 -0.07 -0.04 7.75 7.71 1j4nA1 LEU 77 H -0.04 0.07 -0.06 -0.55 8.37 7.80 1j4nA1 LEU 77 HA -0.03 0.05 0.24 -0.75 4.35 3.85 1j4nA1 LEU 77 HB2 -0.22 0.22 -0.09 -0.04 1.64 1.51 1j4nA1 LEU 77 HB3 -0.15 -0.02 0.06 -0.04 1.64 1.50 1j4nA1 LEU 77 HG -0.10 -0.10 -0.91 -0.04 1.64 0.48 1j4nA1 LEU 77 HD13 -0.22 0.02 -0.22 -0.04 0.93 0.47 1j4nA1 LEU 77 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.62 1j4nA1 ASN 78 H 0.07 -0.02 -0.54 -0.55 8.53 7.49 1j4nA1 ASN 78 HA 0.05 0.06 0.54 -0.75 4.76 4.66 1j4nA1 ASN 78 HB2 0.02 0.34 -0.05 -0.04 2.88 3.15 1j4nA1 ASN 78 HB3 0.00 0.14 -0.08 -0.04 2.79 2.81 1j4nA1 ASN 78 HD21 0.02 0.47 0.44 -0.04 7.03 7.92 1j4nA1 ASN 78 HD22 0.05 0.12 0.13 -0.04 7.74 8.00 1j4nA1 PRO 79 HA 0.13 0.06 0.42 -0.51 4.44 4.54 1j4nA1 PRO 79 HB2 0.24 0.01 0.11 -0.04 2.28 2.60 1j4nA1 PRO 79 HB3 0.37 0.12 0.12 -0.04 2.02 2.60 1j4nA1 PRO 79 HG2 -0.07 0.05 0.13 -0.04 2.03 2.10 1j4nA1 PRO 79 HG3 0.11 0.12 0.16 -0.04 2.03 2.38 1j4nA1 PRO 79 HD2 -0.03 -0.05 0.19 -0.04 3.68 3.75 1j4nA1 PRO 79 HD3 0.05 0.24 0.13 -0.04 3.65 4.02 1j4nA1 ALA 80 H 0.12 0.10 -0.27 -0.55 8.40 7.80 1j4nA1 ALA 80 HA 0.12 0.08 0.35 -0.75 4.34 4.13 1j4nA1 ALA 80 HB3 0.11 0.04 -0.07 -0.04 1.41 1.44 1j4nA1 VAL 81 H 0.05 0.36 -0.23 -0.55 8.24 7.87 1j4nA1 VAL 81 HA -0.01 0.12 0.52 -0.75 4.13 4.01 1j4nA1 VAL 81 HB 0.02 -0.00 0.13 -0.04 2.12 2.23 1j4nA1 VAL 81 HG13 -0.17 0.02 -0.13 -0.04 0.97 0.65 1j4nA1 VAL 81 HG23 -0.03 0.02 0.00 -0.04 0.95 0.90 1j4nA1 THR 82 H 0.13 0.45 0.03 -0.55 8.28 8.34 1j4nA1 THR 82 HA 0.43 0.09 0.35 -0.75 4.39 4.51 1j4nA1 THR 82 HB 0.10 -0.03 0.14 -0.04 4.32 4.48 1j4nA1 THR 82 HG23 0.05 0.04 -0.10 -0.04 1.22 1.16 1j4nA1 LEU 83 H -0.04 0.78 -0.03 -0.55 8.37 8.53 1j4nA1 LEU 83 HA -0.11 -0.05 0.33 -0.75 4.35 3.77 1j4nA1 LEU 83 HB2 -0.50 0.04 0.14 -0.04 1.64 1.27 1j4nA1 LEU 83 HB3 -0.35 0.05 0.04 -0.04 1.64 1.35 1j4nA1 LEU 83 HG -1.16 -0.05 -0.01 -0.04 1.64 0.38 1j4nA1 LEU 83 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.61 1j4nA1 LEU 83 HD23 -0.19 -0.02 0.03 -0.04 0.89 0.67 1j4nA1 GLY 84 H -0.03 0.16 -0.82 -0.55 8.43 7.20 1j4nA1 GLY 84 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1j4nA1 GLY 84 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1j4nA1 LEU 85 H 0.03 0.52 -0.07 -0.55 8.37 8.31 1j4nA1 LEU 85 HA 0.02 0.10 0.39 -0.75 4.35 4.10 1j4nA1 LEU 85 HB2 0.12 0.04 0.17 -0.04 1.64 1.94 1j4nA1 LEU 85 HB3 0.08 -0.07 -0.12 -0.04 1.64 1.49 1j4nA1 LEU 85 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 1j4nA1 LEU 85 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 1j4nA1 LEU 85 HD23 -0.10 -0.03 -0.13 -0.04 0.89 0.60 1j4nA1 LEU 86 H 0.02 0.66 -0.02 -0.55 8.37 8.48 1j4nA1 LEU 86 HA 0.01 -0.02 0.31 -0.75 4.35 3.89 1j4nA1 LEU 86 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 1j4nA1 LEU 86 HB3 -0.03 0.10 0.12 -0.04 1.64 1.79 1j4nA1 LEU 86 HG -0.08 -0.06 -0.06 -0.04 1.64 1.40 1j4nA1 LEU 86 HD13 0.03 0.00 -0.24 -0.04 0.93 0.69 1j4nA1 LEU 86 HD23 -0.12 0.01 -0.19 -0.04 0.89 0.55 1j4nA1 LEU 87 H 0.02 0.56 -0.14 -0.55 8.37 8.27 1j4nA1 LEU 87 HA 0.09 -0.01 0.39 -0.75 4.35 4.07 1j4nA1 LEU 87 HB2 0.04 0.16 0.07 -0.04 1.64 1.87 1j4nA1 LEU 87 HB3 0.09 -0.02 0.03 -0.04 1.64 1.70 1j4nA1 LEU 87 HG 0.06 -0.04 0.04 -0.04 1.64 1.66 1j4nA1 LEU 87 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1j4nA1 LEU 87 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1j4nA1 SER 88 H 0.06 0.41 -0.67 -0.55 8.46 7.71 1j4nA1 SER 88 HA 0.09 0.05 0.60 -0.75 4.49 4.48 1j4nA1 SER 88 HB2 0.05 0.09 0.15 -0.04 3.95 4.20 1j4nA1 SER 88 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 1j4nA1 CYS 89 H 0.07 0.55 -0.28 -0.55 8.50 8.30 1j4nA1 CYS 89 HA 0.08 0.04 0.33 -0.75 4.58 4.26 1j4nA1 CYS 89 HB2 0.06 0.21 0.07 -0.04 2.97 3.27 1j4nA1 CYS 89 HB3 0.07 0.04 0.12 -0.04 2.97 3.16 1j4nA1 GLN 90 H 0.04 0.20 -0.10 -0.55 8.47 8.07 1j4nA1 GLN 90 HA 0.03 0.22 0.80 -0.75 4.36 4.66 1j4nA1 GLN 90 HB2 0.03 -0.07 -0.07 -0.04 2.15 2.01 1j4nA1 GLN 90 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 1j4nA1 GLN 90 HG2 0.02 0.03 -0.07 -0.04 2.40 2.35 1j4nA1 GLN 90 HG3 0.03 0.13 -0.38 -0.04 2.39 2.12 1j4nA1 GLN 90 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1j4nA1 GLN 90 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 1j4nA1 ILE 91 H 0.02 0.15 -0.04 -0.55 8.25 7.83 1j4nA1 ILE 91 HA -0.03 0.19 0.68 -0.75 4.18 4.27 1j4nA1 ILE 91 HB 0.00 -0.09 -0.22 -0.04 1.89 1.55 1j4nA1 ILE 91 HG12 0.03 0.23 -0.23 -0.04 1.49 1.48 1j4nA1 ILE 91 HG13 0.03 -0.06 -0.08 -0.04 1.21 1.05 1j4nA1 ILE 91 HG23 -0.14 -0.06 -0.18 -0.04 0.93 0.51 1j4nA1 ILE 91 HD13 -0.14 -0.00 0.08 -0.04 0.88 0.78 1j4nA1 SER 92 H -0.09 0.11 0.12 -0.55 8.46 8.06 1j4nA1 SER 92 HA -0.08 0.39 0.71 -0.75 4.49 4.75 1j4nA1 SER 92 HB2 -0.09 0.16 -0.09 -0.04 3.95 3.89 1j4nA1 SER 92 HB3 -0.04 0.06 -0.09 -0.04 3.93 3.81 1j4nA1 VAL 93 H -0.36 0.60 0.28 -0.55 8.24 8.20 1j4nA1 VAL 93 HA -0.26 -0.03 0.39 -0.75 4.13 3.48 1j4nA1 VAL 93 HB -0.48 -0.05 0.08 -0.04 2.12 1.63 1j4nA1 VAL 93 HG13 -1.14 0.05 0.14 -0.04 0.97 -0.02 1j4nA1 VAL 93 HG23 -0.58 0.08 0.05 -0.04 0.95 0.46 1j4nA1 LEU 94 H -0.19 0.27 -0.14 -0.55 8.37 7.76 1j4nA1 LEU 94 HA -0.07 0.03 0.38 -0.75 4.35 3.94 1j4nA1 LEU 94 HB2 -0.11 0.07 0.14 -0.04 1.64 1.69 1j4nA1 LEU 94 HB3 -0.08 0.02 0.06 -0.04 1.64 1.60 1j4nA1 LEU 94 HG -0.16 -0.01 -0.14 -0.04 1.64 1.29 1j4nA1 LEU 94 HD13 -0.05 -0.02 0.09 -0.04 0.93 0.91 1j4nA1 LEU 94 HD23 -0.29 0.02 0.02 -0.04 0.89 0.60 1j4nA1 ARG 95 H -0.11 0.18 -0.49 -0.55 8.46 7.49 1j4nA1 ARG 95 HA -0.34 0.05 0.45 -0.75 4.34 3.75 1j4nA1 ARG 95 HB2 -0.24 0.01 0.11 -0.04 1.90 1.74 1j4nA1 ARG 95 HB3 -0.25 0.20 0.24 -0.04 1.80 1.94 1j4nA1 ARG 95 HG2 -0.53 0.00 -0.04 -0.04 1.67 1.06 1j4nA1 ARG 95 HG3 -1.27 -0.09 -0.27 -0.04 1.67 0.00 1j4nA1 ARG 95 HD2 -0.98 0.06 0.01 -0.04 3.22 2.27 1j4nA1 ARG 95 HD3 -1.12 -0.04 0.04 -0.04 3.22 2.06 1j4nA1 ALA 96 H -0.20 0.62 0.08 -0.55 8.40 8.36 1j4nA1 ALA 96 HA -0.10 -0.05 0.31 -0.75 4.34 3.75 1j4nA1 ALA 96 HB3 -0.10 0.00 0.02 -0.04 1.41 1.30 1j4nA1 ILE 97 H -0.08 0.76 -0.17 -0.55 8.25 8.20 1j4nA1 ILE 97 HA 0.03 -0.05 0.36 -0.75 4.18 3.77 1j4nA1 ILE 97 HB -0.02 0.15 0.15 -0.04 1.89 2.13 1j4nA1 ILE 97 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 1j4nA1 ILE 97 HG13 -0.09 -0.03 0.07 -0.04 1.21 1.12 1j4nA1 ILE 97 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 1j4nA1 ILE 97 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.61 1j4nA1 MET 98 H 0.05 0.57 0.04 -0.55 8.47 8.58 1j4nA1 MET 98 HA 0.17 -0.02 0.37 -0.75 4.52 4.28 1j4nA1 MET 98 HB2 0.18 0.31 0.27 -0.04 2.15 2.88 1j4nA1 MET 98 HB3 0.08 -0.02 0.04 -0.04 2.03 2.10 1j4nA1 MET 98 HG2 0.59 0.00 0.05 -0.04 2.63 3.23 1j4nA1 MET 98 HG3 0.48 -0.05 0.08 -0.04 2.56 3.02 1j4nA1 MET 98 HE3 0.16 -0.01 0.07 -0.04 2.10 2.29 1j4nA1 TYR 99 H 0.08 0.66 -0.49 -0.55 8.29 8.00 1j4nA1 TYR 99 HA -0.02 0.03 0.52 -0.75 4.56 4.33 1j4nA1 TYR 99 HB2 -0.12 0.31 0.12 -0.04 3.06 3.33 1j4nA1 TYR 99 HB3 -0.09 -0.16 -0.06 -0.04 2.98 2.63 1j4nA1 TYR 99 HD2 -0.37 -0.06 -0.09 -0.04 7.15 6.59 1j4nA1 TYR 99 HE2 -0.57 0.04 -0.04 -0.04 6.85 6.24 1j4nA1 ILE 100 H 0.15 0.87 0.22 -0.55 8.25 8.94 1j4nA1 ILE 100 HA 0.14 -0.12 0.39 -0.75 4.18 3.83 1j4nA1 ILE 100 HB 0.15 0.15 0.12 -0.04 1.89 2.26 1j4nA1 ILE 100 HG12 0.14 -0.20 0.10 -0.04 1.49 1.50 1j4nA1 ILE 100 HG13 0.10 0.53 0.13 -0.04 1.21 1.92 1j4nA1 ILE 100 HG23 0.26 -0.04 0.04 -0.04 0.93 1.15 1j4nA1 ILE 100 HD13 0.17 -0.02 0.00 -0.04 0.88 0.98 1j4nA1 ILE 101 H 0.14 0.45 -0.52 -0.55 8.25 7.77 1j4nA1 ILE 101 HA 0.12 0.02 0.56 -0.75 4.18 4.13 1j4nA1 ILE 101 HB 0.13 0.15 0.06 -0.04 1.89 2.18 1j4nA1 ILE 101 HG12 0.09 -0.06 -0.05 -0.04 1.49 1.43 1j4nA1 ILE 101 HG13 0.11 0.22 -0.00 -0.04 1.21 1.49 1j4nA1 ILE 101 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.90 1j4nA1 ILE 101 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.81 1j4nA1 ALA 102 H 0.16 0.44 -0.00 -0.55 8.40 8.45 1j4nA1 ALA 102 HA 0.25 0.01 0.42 -0.75 4.34 4.26 1j4nA1 ALA 102 HB3 0.18 0.02 0.14 -0.04 1.41 1.71 1j4nA1 GLN 103 H 0.13 0.46 -0.43 -0.55 8.47 8.08 1j4nA1 GLN 103 HA 0.09 0.10 0.45 -0.75 4.36 4.25 1j4nA1 GLN 103 HB2 0.11 0.09 0.14 -0.04 2.15 2.44 1j4nA1 GLN 103 HB3 0.09 -0.09 -0.04 -0.04 2.02 1.93 1j4nA1 GLN 103 HG2 0.04 -0.01 -0.16 -0.04 2.40 2.22 1j4nA1 GLN 103 HG3 0.01 0.13 -0.11 -0.04 2.39 2.38 1j4nA1 GLN 103 HE21 0.09 -0.01 -0.22 -0.04 6.97 6.78 1j4nA1 GLN 103 HE22 -0.11 0.08 -0.14 -0.04 7.69 7.48 1j4nA1 CYS 104 H 0.14 0.56 0.10 -0.55 8.50 8.76 1j4nA1 CYS 104 HA 0.21 -0.01 0.43 -0.75 4.58 4.46 1j4nA1 CYS 104 HB2 0.12 0.08 0.18 -0.04 2.97 3.31 1j4nA1 CYS 104 HB3 0.13 0.00 0.04 -0.04 2.97 3.10 1j4nA1 VAL 105 H 0.21 0.65 -0.28 -0.55 8.24 8.27 1j4nA1 VAL 105 HA 0.23 0.02 0.41 -0.75 4.13 4.03 1j4nA1 VAL 105 HB 0.35 0.09 0.10 -0.04 2.12 2.62 1j4nA1 VAL 105 HG13 0.33 -0.01 -0.13 -0.04 0.97 1.11 1j4nA1 VAL 105 HG23 0.14 0.01 0.01 -0.04 0.95 1.08 1j4nA1 GLY 106 H 0.23 0.54 -0.11 -0.55 8.43 8.55 1j4nA1 GLY 106 HA2 -0.21 -0.01 0.43 -0.51 4.01 3.71 1j4nA1 GLY 106 HA3 -0.15 0.12 0.37 -0.51 4.01 3.84 1j4nA1 ALA 107 H 0.11 0.60 -0.19 -0.55 8.40 8.37 1j4nA1 ALA 107 HA 0.03 -0.00 0.42 -0.75 4.34 4.04 1j4nA1 ALA 107 HB3 0.14 -0.01 0.11 -0.04 1.41 1.61 1j4nA1 ILE 108 H 0.18 0.73 0.08 -0.55 8.25 8.69 1j4nA1 ILE 108 HA 0.08 0.06 0.44 -0.75 4.18 4.01 1j4nA1 ILE 108 HB 0.19 0.06 0.25 -0.04 1.89 2.35 1j4nA1 ILE 108 HG12 0.16 -0.03 0.04 -0.04 1.49 1.62 1j4nA1 ILE 108 HG13 0.33 -0.02 0.10 -0.04 1.21 1.58 1j4nA1 ILE 108 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 1j4nA1 ILE 108 HD13 0.53 -0.04 -0.16 -0.04 0.88 1.16 1j4nA1 VAL 109 H 0.11 0.82 -0.19 -0.55 8.24 8.43 1j4nA1 VAL 109 HA 0.08 0.01 0.44 -0.75 4.13 3.90 1j4nA1 VAL 109 HB 0.02 0.06 0.19 -0.04 2.12 2.35 1j4nA1 VAL 109 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.86 1j4nA1 VAL 109 HG23 0.23 0.06 0.00 -0.04 0.95 1.20 1j4nA1 ALA 110 H 0.01 0.85 0.06 -0.55 8.40 8.78 1j4nA1 ALA 110 HA 0.06 -0.03 0.50 -0.75 4.34 4.11 1j4nA1 ALA 110 HB3 0.01 -0.03 0.20 -0.04 1.41 1.55 1j4nA1 THR 111 H 0.02 1.00 0.10 -0.55 8.28 8.85 1j4nA1 THR 111 HA -0.03 -0.02 0.34 -0.75 4.39 3.93 1j4nA1 THR 111 HB -0.00 0.13 -0.01 -0.04 4.32 4.39 1j4nA1 THR 111 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.10 1j4nA1 ALA 112 H 0.03 0.32 -0.74 -0.55 8.40 7.46 1j4nA1 ALA 112 HA 0.02 0.09 0.71 -0.75 4.34 4.40 1j4nA1 ALA 112 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 1j4nA1 ILE 113 H 0.06 0.46 0.00 -0.55 8.25 8.22 1j4nA1 ILE 113 HA 0.06 0.08 0.69 -0.75 4.18 4.26 1j4nA1 ILE 113 HB 0.16 0.07 0.15 -0.04 1.89 2.22 1j4nA1 ILE 113 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 1j4nA1 ILE 113 HG13 0.05 0.61 0.19 -0.04 1.21 2.02 1j4nA1 ILE 113 HG23 0.05 -0.03 0.05 -0.04 0.93 0.96 1j4nA1 ILE 113 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.76 1j4nA1 LEU 114 H 0.06 0.42 -0.16 -0.55 8.37 8.14 1j4nA1 LEU 114 HA 0.04 0.03 0.51 -0.75 4.35 4.17 1j4nA1 LEU 114 HB2 -0.03 0.17 0.07 -0.04 1.64 1.80 1j4nA1 LEU 114 HB3 -0.07 -0.03 -0.11 -0.04 1.64 1.39 1j4nA1 LEU 114 HG -0.15 -0.01 -0.02 -0.04 1.64 1.43 1j4nA1 LEU 114 HD13 -0.19 0.01 -0.16 -0.04 0.93 0.56 1j4nA1 LEU 114 HD23 -0.52 0.02 -0.01 -0.04 0.89 0.34 1j4nA1 SER 115 H 0.02 0.28 -0.27 -0.55 8.46 7.95 1j4nA1 SER 115 HA 0.01 0.05 0.27 -0.75 4.49 4.07 1j4nA1 SER 115 HB2 0.02 0.13 0.08 -0.04 3.95 4.13 1j4nA1 SER 115 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 1j4nA1 GLY 116 H 0.04 0.19 -0.60 -0.55 8.43 7.52 1j4nA1 GLY 116 HA2 0.03 0.07 0.52 -0.51 4.01 4.12 1j4nA1 GLY 116 HA3 0.04 0.03 0.26 -0.51 4.01 3.83 1j4nA1 ILE 117 H 0.06 0.30 -0.02 -0.55 8.25 8.04 1j4nA1 ILE 117 HA 0.05 -0.01 0.41 -0.75 4.18 3.88 1j4nA1 ILE 117 HB 0.02 0.02 0.19 -0.04 1.89 2.08 1j4nA1 ILE 117 HG12 0.18 0.36 0.19 -0.04 1.49 2.18 1j4nA1 ILE 117 HG13 0.46 -0.06 0.01 -0.04 1.21 1.58 1j4nA1 ILE 117 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 1j4nA1 ILE 117 HD13 0.11 -0.03 0.02 -0.04 0.88 0.94 1j4nA1 THR 118 H 0.03 0.94 -0.16 -0.55 8.28 8.55 1j4nA1 THR 118 HA 0.14 0.16 0.86 -0.75 4.39 4.79 1j4nA1 THR 118 HB 0.05 -0.03 -0.08 -0.04 4.32 4.22 1j4nA1 THR 118 HG23 0.03 0.08 -0.18 -0.04 1.22 1.11 1j4nA1 SER 119 H 0.04 0.34 -0.42 -0.55 8.46 7.87 1j4nA1 SER 119 HA 0.02 0.08 0.48 -0.75 4.49 4.31 1j4nA1 SER 119 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 1j4nA1 SER 119 HB3 0.03 0.13 0.29 -0.04 3.93 4.33 1j4nA1 SER 120 H 0.05 0.11 -0.32 -0.55 8.46 7.76 1j4nA1 SER 120 HA -0.00 0.03 0.32 -0.75 4.49 4.08 1j4nA1 SER 120 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1j4nA1 SER 120 HB3 0.08 0.04 0.00 -0.04 3.93 4.02 1j4nA1 LEU 121 H -0.01 0.43 -0.83 -0.55 8.37 7.42 1j4nA1 LEU 121 HA -0.18 0.11 0.88 -0.75 4.35 4.41 1j4nA1 LEU 121 HB2 -0.07 -0.02 0.00 -0.04 1.64 1.51 1j4nA1 LEU 121 HB3 -0.05 0.06 0.08 -0.04 1.64 1.69 1j4nA1 LEU 121 HG -0.24 -0.09 -0.22 -0.04 1.64 1.06 1j4nA1 LEU 121 HD13 -0.40 -0.01 0.06 -0.04 0.93 0.54 1j4nA1 LEU 121 HD23 -0.05 -0.04 -0.04 -0.04 0.89 0.72 1j4nA1 PRO 122 HA -0.08 0.10 0.37 -0.51 4.44 4.32 1j4nA1 PRO 122 HB2 -0.17 -0.12 0.21 -0.04 2.28 2.17 1j4nA1 PRO 122 HB3 -0.10 0.03 0.17 -0.04 2.02 2.08 1j4nA1 PRO 122 HG2 -0.15 0.03 0.13 -0.04 2.03 1.99 1j4nA1 PRO 122 HG3 -0.11 0.07 0.12 -0.04 2.03 2.07 1j4nA1 PRO 122 HD2 -0.25 0.08 0.19 -0.04 3.68 3.66 1j4nA1 PRO 122 HD3 -0.18 0.25 0.32 -0.04 3.65 4.00 1j4nA1 ASP 123 H -0.12 0.11 0.08 -0.55 8.40 7.91 1j4nA1 ASP 123 HA -0.05 0.13 0.38 -0.75 4.63 4.34 1j4nA1 ASP 123 HB2 -0.09 -0.03 0.17 -0.04 2.71 2.72 1j4nA1 ASP 123 HB3 -0.04 0.02 0.14 -0.04 2.70 2.78 1j4nA1 ASN 124 H -0.06 1.18 -0.03 -0.55 8.53 9.07 1j4nA1 ASN 124 HA -0.07 -0.12 0.25 -0.75 4.76 4.07 1j4nA1 ASN 124 HB2 -0.04 0.29 0.06 -0.04 2.88 3.15 1j4nA1 ASN 124 HB3 -0.02 0.03 0.21 -0.04 2.79 2.97 1j4nA1 ASN 124 HD21 0.03 -0.11 -0.13 -0.04 7.03 6.78 1j4nA1 ASN 124 HD22 0.01 0.30 -0.02 -0.04 7.74 7.99 1j4nA1 SER 125 H -0.01 0.14 0.30 -0.55 8.46 8.34 1j4nA1 SER 125 HA -0.00 0.18 0.49 -0.75 4.49 4.41 1j4nA1 SER 125 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 1j4nA1 SER 125 HB3 0.01 0.11 0.12 -0.04 3.93 4.14 1j4nA1 LEU 126 H 0.02 0.04 -0.28 -0.55 8.37 7.60 1j4nA1 LEU 126 HA 0.01 0.02 0.20 -0.75 4.35 3.82 1j4nA1 LEU 126 HB2 -0.03 0.21 -0.16 -0.04 1.64 1.63 1j4nA1 LEU 126 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.70 1j4nA1 LEU 126 HG -0.01 0.10 -0.28 -0.04 1.64 1.41 1j4nA1 LEU 126 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.82 1j4nA1 LEU 126 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1j4nA1 GLY 127 H 0.05 -0.01 -0.24 -0.55 8.43 7.69 1j4nA1 GLY 127 HA2 0.04 -0.00 0.19 -0.51 4.01 3.73 1j4nA1 GLY 127 HA3 0.02 0.00 0.28 -0.51 4.01 3.81 1j4nA1 LEU 128 H -0.01 0.16 -0.44 -0.55 8.37 7.53 1j4nA1 LEU 128 HA -0.05 0.00 0.42 -0.75 4.35 3.97 1j4nA1 LEU 128 HB2 -0.03 0.33 0.01 -0.04 1.64 1.90 1j4nA1 LEU 128 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.45 1j4nA1 LEU 128 HG -0.06 -0.11 -0.06 -0.04 1.64 1.37 1j4nA1 LEU 128 HD13 -0.07 0.09 -0.03 -0.04 0.93 0.87 1j4nA1 LEU 128 HD23 0.04 -0.01 -0.27 -0.04 0.89 0.61 1j4nA1 ASN 129 H -0.13 0.06 0.16 -0.55 8.53 8.08 1j4nA1 ASN 129 HA -0.20 0.15 0.48 -0.75 4.76 4.43 1j4nA1 ASN 129 HB2 -0.75 -0.12 0.13 -0.04 2.88 2.10 1j4nA1 ASN 129 HB3 -1.36 -0.04 -0.11 -0.04 2.79 1.24 1j4nA1 ASN 129 HD21 -0.35 0.45 -0.35 -0.04 7.03 6.73 1j4nA1 ASN 129 HD22 -0.39 0.03 -0.44 -0.04 7.74 6.89 1j4nA1 ALA 130 H -0.03 0.30 0.09 -0.55 8.40 8.21 1j4nA1 ALA 130 HA 0.18 0.08 0.84 -0.75 4.34 4.69 1j4nA1 ALA 130 HB3 0.05 0.02 -0.14 -0.04 1.41 1.30 1j4nA1 LEU 131 H 0.11 0.09 0.08 -0.55 8.37 8.10 1j4nA1 LEU 131 HA 0.08 0.01 0.50 -0.75 4.35 4.19 1j4nA1 LEU 131 HB2 0.03 -0.09 0.13 -0.04 1.64 1.67 1j4nA1 LEU 131 HB3 0.05 -0.01 0.15 -0.04 1.64 1.79 1j4nA1 LEU 131 HG 0.02 -0.18 0.08 -0.04 1.64 1.52 1j4nA1 LEU 131 HD13 0.04 0.26 -0.07 -0.04 0.93 1.13 1j4nA1 LEU 131 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1j4nA1 ALA 132 H 0.05 0.49 0.42 -0.55 8.40 8.81 1j4nA1 ALA 132 HA 0.02 0.10 0.50 -0.75 4.34 4.21 1j4nA1 ALA 132 HB3 -0.01 -0.01 0.17 -0.04 1.41 1.52 1j4nA1 PRO 133 HA 0.02 -0.03 0.45 -0.51 4.44 4.37 1j4nA1 PRO 133 HB2 0.01 0.02 0.19 -0.04 2.28 2.45 1j4nA1 PRO 133 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 1j4nA1 PRO 133 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1j4nA1 PRO 133 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1j4nA1 PRO 133 HD2 0.00 0.11 0.21 -0.04 3.68 3.97 1j4nA1 PRO 133 HD3 0.02 0.20 0.23 -0.04 3.65 4.05 1j4nA1 GLY 134 H 0.03 0.11 0.20 -0.55 8.43 8.23 1j4nA1 GLY 134 HA2 0.03 -0.03 0.31 -0.51 4.01 3.80 1j4nA1 GLY 134 HA3 0.03 0.24 0.88 -0.51 4.01 4.64 1j4nA1 VAL 135 H 0.05 0.65 0.04 -0.55 8.24 8.43 1j4nA1 VAL 135 HA 0.08 0.10 0.72 -0.75 4.13 4.29 1j4nA1 VAL 135 HB 0.06 0.06 0.18 -0.04 2.12 2.38 1j4nA1 VAL 135 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.79 1j4nA1 VAL 135 HG23 0.15 0.06 -0.02 -0.04 0.95 1.09 1j4nA1 ASN 136 H 0.04 0.25 0.07 -0.55 8.53 8.34 1j4nA1 ASN 136 HA 0.04 0.03 0.36 -0.75 4.76 4.44 1j4nA1 ASN 136 HB2 0.03 0.00 0.08 -0.04 2.88 2.96 1j4nA1 ASN 136 HB3 0.03 0.05 0.10 -0.04 2.79 2.93 1j4nA1 ASN 136 HD21 0.01 0.08 -0.09 -0.04 7.03 6.99 1j4nA1 ASN 136 HD22 0.02 -0.10 -0.06 -0.04 7.74 7.56 1j4nA1 SER 137 H 0.04 0.24 0.36 -0.55 8.46 8.55 1j4nA1 SER 137 HA 0.01 -0.01 0.28 -0.75 4.49 4.01 1j4nA1 SER 137 HB2 0.07 0.00 0.07 -0.04 3.95 4.06 1j4nA1 SER 137 HB3 0.06 -0.06 0.08 -0.04 3.93 3.97 1j4nA1 GLY 138 H -0.04 0.16 0.11 -0.55 8.43 8.10 1j4nA1 GLY 138 HA2 0.13 0.03 0.44 -0.51 4.01 4.09 1j4nA1 GLY 138 HA3 0.16 0.21 0.65 -0.51 4.01 4.51 1j4nA1 GLN 139 H 0.05 0.56 0.09 -0.55 8.47 8.63 1j4nA1 GLN 139 HA 0.03 0.04 0.45 -0.75 4.36 4.13 1j4nA1 GLN 139 HB2 0.03 -0.00 0.14 -0.04 2.15 2.28 1j4nA1 GLN 139 HB3 0.02 0.13 0.07 -0.04 2.02 2.20 1j4nA1 GLN 139 HG2 0.00 -0.01 0.09 -0.04 2.40 2.44 1j4nA1 GLN 139 HG3 0.01 -0.03 0.14 -0.04 2.39 2.47 1j4nA1 GLN 139 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1j4nA1 GLN 139 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 1j4nA1 GLY 140 H 0.00 0.01 -1.02 -0.55 8.43 6.88 1j4nA1 GLY 140 HA2 -0.02 0.15 0.58 -0.51 4.01 4.21 1j4nA1 GLY 140 HA3 -0.00 0.05 -0.06 -0.51 4.01 3.49 1j4nA1 LEU 141 H -0.03 0.70 -0.41 -0.55 8.37 8.08 1j4nA1 LEU 141 HA -0.08 0.03 0.66 -0.75 4.35 4.20 1j4nA1 LEU 141 HB2 -0.24 -0.10 0.16 -0.04 1.64 1.42 1j4nA1 LEU 141 HB3 -0.06 0.64 0.28 -0.04 1.64 2.45 1j4nA1 LEU 141 HG -0.06 -0.15 0.19 -0.04 1.64 1.57 1j4nA1 LEU 141 HD13 -0.17 -0.00 0.06 -0.04 0.93 0.77 1j4nA1 LEU 141 HD23 0.03 0.03 -0.17 -0.04 0.89 0.74 1j4nA1 GLY 142 H -0.04 0.31 -0.44 -0.55 8.43 7.71 1j4nA1 GLY 142 HA2 -0.02 0.11 0.50 -0.51 4.01 4.09 1j4nA1 GLY 142 HA3 -0.04 0.16 0.25 -0.51 4.01 3.87 1j4nA1 ILE 143 H -0.07 0.19 -0.45 -0.55 8.25 7.37 1j4nA1 ILE 143 HA -0.10 0.15 0.39 -0.75 4.18 3.86 1j4nA1 ILE 143 HB -0.05 0.06 0.13 -0.04 1.89 1.99 1j4nA1 ILE 143 HG12 -0.18 -0.02 -0.01 -0.04 1.49 1.24 1j4nA1 ILE 143 HG13 -0.19 0.02 0.03 -0.04 1.21 1.03 1j4nA1 ILE 143 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1j4nA1 ILE 143 HD13 -0.47 0.03 -0.05 -0.04 0.88 0.35 1j4nA1 GLU 144 H -0.03 0.18 -0.08 -0.55 8.60 8.13 1j4nA1 GLU 144 HA -0.04 -0.01 0.35 -0.75 4.29 3.83 1j4nA1 GLU 144 HB2 -0.02 0.14 0.10 -0.04 2.09 2.26 1j4nA1 GLU 144 HB3 0.00 -0.07 -0.03 -0.04 1.99 1.85 1j4nA1 GLU 144 HG2 0.04 0.03 0.06 -0.04 2.34 2.43 1j4nA1 GLU 144 HG3 0.19 0.14 -0.02 -0.04 2.34 2.61 1j4nA1 ILE 145 H -0.02 0.33 -0.43 -0.55 8.25 7.58 1j4nA1 ILE 145 HA 0.02 0.24 0.45 -0.75 4.18 4.14 1j4nA1 ILE 145 HB -0.00 0.04 0.14 -0.04 1.89 2.03 1j4nA1 ILE 145 HG12 0.04 0.12 0.22 -0.04 1.49 1.83 1j4nA1 ILE 145 HG13 0.01 0.01 0.16 -0.04 1.21 1.34 1j4nA1 ILE 145 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 1j4nA1 ILE 145 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1j4nA1 ILE 146 H -0.02 0.50 -0.14 -0.55 8.25 8.04 1j4nA1 ILE 146 HA -0.00 0.06 0.53 -0.75 4.18 4.01 1j4nA1 ILE 146 HB -0.04 0.08 0.19 -0.04 1.89 2.08 1j4nA1 ILE 146 HG12 -0.02 0.01 0.09 -0.04 1.49 1.53 1j4nA1 ILE 146 HG13 -0.03 -0.01 0.04 -0.04 1.21 1.16 1j4nA1 ILE 146 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1j4nA1 ILE 146 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.84 1j4nA1 GLY 147 H -0.03 0.68 -0.04 -0.55 8.43 8.50 1j4nA1 GLY 147 HA2 -0.02 0.06 0.37 -0.51 4.01 3.92 1j4nA1 GLY 147 HA3 -0.04 -0.02 0.29 -0.51 4.01 3.73 1j4nA1 THR 148 H -0.01 0.58 -0.16 -0.55 8.28 8.15 1j4nA1 THR 148 HA 0.00 0.11 0.53 -0.75 4.39 4.28 1j4nA1 THR 148 HB 0.03 0.11 0.14 -0.04 4.32 4.57 1j4nA1 THR 148 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 1j4nA1 LEU 149 H 0.01 0.41 -0.25 -0.55 8.37 8.00 1j4nA1 LEU 149 HA 0.02 0.09 0.22 -0.75 4.35 3.92 1j4nA1 LEU 149 HB2 0.02 0.04 0.25 -0.04 1.64 1.92 1j4nA1 LEU 149 HB3 0.01 0.03 0.31 -0.04 1.64 1.95 1j4nA1 LEU 149 HG 0.02 -0.01 -0.20 -0.04 1.64 1.40 1j4nA1 LEU 149 HD13 0.04 0.03 -0.10 -0.04 0.93 0.85 1j4nA1 LEU 149 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.83 1j4nA1 GLN 150 H 0.01 0.59 -0.01 -0.55 8.47 8.50 1j4nA1 GLN 150 HA 0.01 0.00 0.30 -0.75 4.36 3.92 1j4nA1 GLN 150 HB2 0.01 -0.03 0.04 -0.04 2.15 2.12 1j4nA1 GLN 150 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1j4nA1 GLN 150 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.28 1j4nA1 GLN 150 HG3 0.00 0.17 0.07 -0.04 2.39 2.59 1j4nA1 GLN 150 HE21 0.03 0.10 -0.06 -0.04 6.97 7.00 1j4nA1 GLN 150 HE22 0.02 0.24 0.09 -0.04 7.69 7.99 1j4nA1 LEU 151 H 0.00 0.27 -0.57 -0.55 8.37 7.53 1j4nA1 LEU 151 HA -0.00 0.00 0.39 -0.75 4.35 3.98 1j4nA1 LEU 151 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 1j4nA1 LEU 151 HB3 0.00 0.10 0.21 -0.04 1.64 1.91 1j4nA1 LEU 151 HG -0.02 -0.03 -0.23 -0.04 1.64 1.32 1j4nA1 LEU 151 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1j4nA1 LEU 151 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1j4nA1 VAL 152 H -0.00 0.66 0.10 -0.55 8.24 8.44 1j4nA1 VAL 152 HA -0.04 -0.04 0.38 -0.75 4.13 3.68 1j4nA1 VAL 152 HB 0.00 0.13 0.12 -0.04 2.12 2.33 1j4nA1 VAL 152 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 1j4nA1 VAL 152 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1j4nA1 LEU 153 H -0.01 0.75 -0.29 -0.55 8.37 8.27 1j4nA1 LEU 153 HA -0.07 -0.01 0.37 -0.75 4.35 3.90 1j4nA1 LEU 153 HB2 0.01 -0.03 0.02 -0.04 1.64 1.60 1j4nA1 LEU 153 HB3 -0.01 0.13 0.06 -0.04 1.64 1.78 1j4nA1 LEU 153 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 1j4nA1 LEU 153 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1j4nA1 LEU 153 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 1j4nA1 CYS 154 H -0.04 0.54 -0.14 -0.55 8.50 8.32 1j4nA1 CYS 154 HA -0.07 -0.02 0.44 -0.75 4.58 4.17 1j4nA1 CYS 154 HB2 -0.02 0.10 0.19 -0.04 2.97 3.21 1j4nA1 CYS 154 HB3 -0.04 0.08 0.17 -0.04 2.97 3.14 1j4nA1 VAL 155 H -0.08 0.51 -0.10 -0.55 8.24 8.02 1j4nA1 VAL 155 HA -0.09 -0.01 0.35 -0.75 4.13 3.62 1j4nA1 VAL 155 HB -0.09 0.12 0.12 -0.04 2.12 2.23 1j4nA1 VAL 155 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1j4nA1 VAL 155 HG23 -0.09 0.01 -0.01 -0.04 0.95 0.82 1j4nA1 LEU 156 H -0.18 0.46 -0.29 -0.55 8.37 7.82 1j4nA1 LEU 156 HA -0.16 0.07 0.39 -0.75 4.35 3.90 1j4nA1 LEU 156 HB2 -0.42 0.08 0.09 -0.04 1.64 1.35 1j4nA1 LEU 156 HB3 -0.30 -0.01 -0.03 -0.04 1.64 1.26 1j4nA1 LEU 156 HG -0.09 0.23 -0.02 -0.04 1.64 1.72 1j4nA1 LEU 156 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.72 1j4nA1 LEU 156 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.67 1j4nA1 ALA 157 H -0.40 0.49 -0.08 -0.55 8.40 7.86 1j4nA1 ALA 157 HA -0.45 0.07 0.53 -0.75 4.34 3.73 1j4nA1 ALA 157 HB3 -0.18 0.01 0.10 -0.04 1.41 1.29 1j4nA1 THR 158 H -0.13 0.62 -0.12 -0.55 8.28 8.10 1j4nA1 THR 158 HA -0.04 -0.01 0.37 -0.75 4.39 3.96 1j4nA1 THR 158 HB -0.07 0.09 0.08 -0.04 4.32 4.37 1j4nA1 THR 158 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 1j4nA1 THR 159 H -0.09 0.35 -0.47 -0.55 8.28 7.53 1j4nA1 THR 159 HA -0.02 0.14 0.89 -0.75 4.39 4.64 1j4nA1 THR 159 HB -0.05 -0.05 -0.02 -0.04 4.32 4.16 1j4nA1 THR 159 HG23 -0.07 0.17 0.00 -0.04 1.22 1.29 1j4nA1 ASP 160 H -0.03 0.31 -0.40 -0.55 8.40 7.74 1j4nA1 ASP 160 HA 0.05 0.12 0.37 -0.75 4.63 4.42 1j4nA1 ASP 160 HB2 0.10 0.14 0.26 -0.04 2.71 3.17 1j4nA1 ASP 160 HB3 0.07 -0.13 0.12 -0.04 2.70 2.72 1j4nA1 ARG 161 H 0.01 0.09 -0.34 -0.55 8.46 7.67 1j4nA1 ARG 161 HA 0.01 0.02 0.32 -0.75 4.34 3.94 1j4nA1 ARG 161 HB2 0.01 0.12 -0.21 -0.04 1.90 1.78 1j4nA1 ARG 161 HB3 0.02 0.26 0.33 -0.04 1.80 2.37 1j4nA1 ARG 161 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 1j4nA1 ARG 161 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.59 1j4nA1 ARG 161 HD2 0.01 -0.06 0.03 -0.04 3.22 3.17 1j4nA1 ARG 161 HD3 0.01 -0.02 0.07 -0.04 3.22 3.24 1j4nA1 ARG 162 H 0.03 0.28 -0.46 -0.55 8.46 7.75 1j4nA1 ARG 162 HA 0.01 0.11 0.57 -0.75 4.34 4.28 1j4nA1 ARG 162 HB2 0.02 -0.01 -0.04 -0.04 1.90 1.82 1j4nA1 ARG 162 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 1j4nA1 ARG 162 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 1j4nA1 ARG 162 HG3 0.01 0.03 0.00 -0.04 1.67 1.67 1j4nA1 ARG 162 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 1j4nA1 ARG 162 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 1j4nA1 ARG 163 H 0.03 -0.05 -0.32 -0.55 8.46 7.57 1j4nA1 ARG 163 HA 0.02 0.11 0.54 -0.75 4.34 4.25 1j4nA1 ARG 163 HB2 0.02 0.03 -0.02 -0.04 1.90 1.88 1j4nA1 ARG 163 HB3 0.02 -0.14 0.05 -0.04 1.80 1.69 1j4nA1 ARG 163 HG2 0.05 0.05 -0.04 -0.04 1.67 1.69 1j4nA1 ARG 163 HG3 0.06 -0.09 -0.01 -0.04 1.67 1.58 1j4nA1 ARG 163 HD2 0.12 0.05 0.05 -0.04 3.22 3.40 1j4nA1 ARG 163 HD3 0.04 0.16 0.07 -0.04 3.22 3.44 1j4nA1 ARG 164 H 0.01 0.11 0.14 -0.55 8.46 8.17 1j4nA1 ARG 164 HA 0.01 0.19 0.68 -0.75 4.34 4.46 1j4nA1 ARG 164 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 1j4nA1 ARG 164 HB3 0.00 -0.01 0.19 -0.04 1.80 1.94 1j4nA1 ARG 164 HG2 0.00 0.09 -0.05 -0.04 1.67 1.67 1j4nA1 ARG 164 HG3 0.01 0.10 -0.40 -0.04 1.67 1.33 1j4nA1 ARG 164 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1j4nA1 ARG 164 HD3 0.00 0.02 -0.04 -0.04 3.22 3.17 1j4nA1 ASP 165 H 0.01 0.01 0.07 -0.55 8.40 7.94 1j4nA1 ASP 165 HA 0.01 0.28 0.93 -0.75 4.63 5.10 1j4nA1 ASP 165 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 1j4nA1 ASP 165 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.65 1j4nA1 LEU 166 H 0.01 -0.01 -0.11 -0.55 8.37 7.71 1j4nA1 LEU 166 HA 0.01 0.06 0.48 -0.75 4.35 4.14 1j4nA1 LEU 166 HB2 0.00 0.00 -0.02 -0.04 1.64 1.59 1j4nA1 LEU 166 HB3 -0.00 0.04 -0.08 -0.04 1.64 1.55 1j4nA1 LEU 166 HG -0.00 0.14 0.01 -0.04 1.64 1.74 1j4nA1 LEU 166 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1j4nA1 LEU 166 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 1j4nA1 GLY 167 H 0.00 0.26 0.16 -0.55 8.43 8.31 1j4nA1 GLY 167 HA2 0.00 0.14 0.69 -0.51 4.01 4.33 1j4nA1 GLY 167 HA3 0.00 0.03 0.23 -0.51 4.01 3.77 1j4nA1 GLY 168 H -0.00 0.13 0.10 -0.55 8.43 8.11 1j4nA1 GLY 168 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1j4nA1 GLY 168 HA3 0.01 0.14 0.68 -0.51 4.01 4.33 1j4nA1 SER 169 H 0.01 0.12 0.13 -0.55 8.46 8.17 1j4nA1 SER 169 HA -0.02 0.21 0.83 -0.75 4.49 4.76 1j4nA1 SER 169 HB2 -0.02 0.09 0.05 -0.04 3.95 4.03 1j4nA1 SER 169 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 1j4nA1 GLY 170 H -0.02 0.25 0.16 -0.55 8.43 8.26 1j4nA1 GLY 170 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 1j4nA1 GLY 170 HA3 -0.03 0.14 0.30 -0.51 4.01 3.92 1j4nA1 PRO 171 HA -0.07 0.11 0.37 -0.51 4.44 4.35 1j4nA1 PRO 171 HB2 -0.07 -0.06 0.05 -0.04 2.28 2.15 1j4nA1 PRO 171 HB3 -0.07 0.19 0.03 -0.04 2.02 2.13 1j4nA1 PRO 171 HG2 -0.05 0.07 -0.02 -0.04 2.03 1.99 1j4nA1 PRO 171 HG3 -0.05 0.13 -0.16 -0.04 2.03 1.91 1j4nA1 PRO 171 HD2 -0.04 -0.02 0.07 -0.04 3.68 3.65 1j4nA1 PRO 171 HD3 -0.04 0.17 0.09 -0.04 3.65 3.83 1j4nA1 LEU 172 H -0.07 0.12 -0.21 -0.55 8.37 7.67 1j4nA1 LEU 172 HA -0.24 0.02 0.38 -0.75 4.35 3.76 1j4nA1 LEU 172 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.63 1j4nA1 LEU 172 HB3 0.00 0.07 -0.05 -0.04 1.64 1.62 1j4nA1 LEU 172 HG -0.14 0.01 0.02 -0.04 1.64 1.49 1j4nA1 LEU 172 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 1j4nA1 LEU 172 HD23 -0.69 -0.00 0.02 -0.04 0.89 0.18 1j4nA1 ALA 173 H -0.00 0.52 -0.19 -0.55 8.40 8.18 1j4nA1 ALA 173 HA 0.16 0.00 0.46 -0.75 4.34 4.21 1j4nA1 ALA 173 HB3 0.03 0.05 0.08 -0.04 1.41 1.52 1j4nA1 ILE 174 H -0.04 0.54 -0.12 -0.55 8.25 8.08 1j4nA1 ILE 174 HA -0.02 0.01 0.40 -0.75 4.18 3.82 1j4nA1 ILE 174 HB -0.07 0.10 0.13 -0.04 1.89 2.01 1j4nA1 ILE 174 HG12 -0.06 -0.06 -0.08 -0.04 1.49 1.25 1j4nA1 ILE 174 HG13 -0.05 0.05 -0.01 -0.04 1.21 1.16 1j4nA1 ILE 174 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1j4nA1 ILE 174 HD13 -0.08 0.00 -0.07 -0.04 0.88 0.70 1j4nA1 GLY 175 H -0.11 0.60 -0.17 -0.55 8.43 8.20 1j4nA1 GLY 175 HA2 -0.09 0.02 0.48 -0.51 4.01 3.91 1j4nA1 GLY 175 HA3 -0.19 0.04 0.35 -0.51 4.01 3.70 1j4nA1 PHE 176 H -0.03 0.69 -0.09 -0.55 8.34 8.36 1j4nA1 PHE 176 HA -0.01 -0.03 0.45 -0.75 4.62 4.28 1j4nA1 PHE 176 HB2 -0.01 0.15 0.18 -0.04 3.15 3.42 1j4nA1 PHE 176 HB3 -0.01 -0.05 0.03 -0.04 3.06 2.99 1j4nA1 PHE 176 HD2 -0.01 -0.03 -0.04 -0.04 7.28 7.16 1j4nA1 PHE 176 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1j4nA1 PHE 176 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1j4nA1 SER 177 H 0.09 0.46 -0.38 -0.55 8.46 8.07 1j4nA1 SER 177 HA 0.06 0.01 0.44 -0.75 4.49 4.24 1j4nA1 SER 177 HB2 0.03 0.06 0.12 -0.04 3.95 4.11 1j4nA1 SER 177 HB3 0.02 0.25 0.20 -0.04 3.93 4.35 1j4nA1 VAL 178 H 0.03 0.50 -0.13 -0.55 8.24 8.09 1j4nA1 VAL 178 HA 0.09 0.01 0.40 -0.75 4.13 3.88 1j4nA1 VAL 178 HB 0.01 0.16 0.21 -0.04 2.12 2.46 1j4nA1 VAL 178 HG13 0.14 -0.02 -0.18 -0.04 0.97 0.87 1j4nA1 VAL 178 HG23 -0.02 0.08 0.06 -0.04 0.95 1.03 1j4nA1 ALA 179 H 0.09 0.40 -0.21 -0.55 8.40 8.13 1j4nA1 ALA 179 HA -0.00 0.11 0.60 -0.75 4.34 4.29 1j4nA1 ALA 179 HB3 0.13 -0.01 0.02 -0.04 1.41 1.51 1j4nA1 LEU 180 H 0.10 0.71 -0.12 -0.55 8.37 8.52 1j4nA1 LEU 180 HA 0.05 -0.04 0.35 -0.75 4.35 3.96 1j4nA1 LEU 180 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 1j4nA1 LEU 180 HB3 0.05 0.17 0.21 -0.04 1.64 2.03 1j4nA1 LEU 180 HG 0.02 -0.03 -0.19 -0.04 1.64 1.40 1j4nA1 LEU 180 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 1j4nA1 LEU 180 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1j4nA1 GLY 181 H 0.09 0.55 -0.33 -0.55 8.43 8.19 1j4nA1 GLY 181 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1j4nA1 GLY 181 HA3 0.05 0.10 0.25 -0.51 4.01 3.91 1j4nA1 HIS 182 H 0.33 0.45 -0.19 -0.55 8.41 8.45 1j4nA1 HIS 182 HA -0.11 -0.10 0.43 -0.75 4.63 4.09 1j4nA1 HIS 182 HB2 -0.07 0.11 0.15 -0.04 3.26 3.41 1j4nA1 HIS 182 HB3 -0.15 -0.06 -0.01 -0.04 3.20 2.93 1j4nA1 HIS 182 HD2 -0.78 0.01 -0.09 -0.04 6.97 6.07 1j4nA1 HIS 182 HE1 -0.08 -0.00 -0.08 -0.04 7.75 7.54 1j4nA1 LEU 183 H 0.07 0.60 -0.19 -0.55 8.37 8.32 1j4nA1 LEU 183 HA 0.02 -0.01 0.40 -0.75 4.35 4.00 1j4nA1 LEU 183 HB2 0.03 0.18 0.09 -0.04 1.64 1.90 1j4nA1 LEU 183 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1j4nA1 LEU 183 HG 0.04 0.23 -0.05 -0.04 1.64 1.82 1j4nA1 LEU 183 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.82 1j4nA1 LEU 183 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1j4nA1 LEU 184 H 0.02 0.28 -0.62 -0.55 8.37 7.51 1j4nA1 LEU 184 HA 0.07 0.14 0.75 -0.75 4.35 4.56 1j4nA1 LEU 184 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 1j4nA1 LEU 184 HB3 0.00 0.19 0.21 -0.04 1.64 2.00 1j4nA1 LEU 184 HG -0.01 0.00 -0.03 -0.04 1.64 1.55 1j4nA1 LEU 184 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 1j4nA1 LEU 184 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 1j4nA1 ALA 185 H -0.03 0.67 0.21 -0.55 8.40 8.71 1j4nA1 ALA 185 HA 0.19 0.11 0.70 -0.75 4.34 4.59 1j4nA1 ALA 185 HB3 -0.10 -0.02 0.00 -0.04 1.41 1.25 1j4nA1 ILE 186 H -0.06 0.63 -0.08 -0.55 8.25 8.19 1j4nA1 ILE 186 HA -0.15 0.01 0.08 -0.75 4.18 3.37 1j4nA1 ILE 186 HB -0.07 0.05 0.06 -0.04 1.89 1.89 1j4nA1 ILE 186 HG12 -0.11 0.07 -0.09 -0.04 1.49 1.32 1j4nA1 ILE 186 HG13 -0.03 0.09 0.09 -0.04 1.21 1.32 1j4nA1 ILE 186 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 1j4nA1 ILE 186 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.75 1j4nA1 ASP 187 H -0.13 0.18 -0.24 -0.55 8.40 7.66 1j4nA1 ASP 187 HA -0.16 0.10 0.36 -0.75 4.63 4.18 1j4nA1 ASP 187 HB2 -0.57 0.00 0.05 -0.04 2.71 2.15 1j4nA1 ASP 187 HB3 -0.44 0.04 -0.06 -0.04 2.70 2.20 1j4nA1 TYR 188 H -0.17 0.08 -0.18 -0.55 8.29 7.48 1j4nA1 TYR 188 HA -0.02 0.11 0.47 -0.75 4.56 4.37 1j4nA1 TYR 188 HB2 -0.04 -0.10 0.18 -0.04 3.06 3.06 1j4nA1 TYR 188 HB3 -0.02 -0.02 0.04 -0.04 2.98 2.94 1j4nA1 TYR 188 HD2 -0.03 0.05 0.08 -0.04 7.15 7.21 1j4nA1 TYR 188 HE2 -0.02 0.08 0.03 -0.04 6.85 6.90 1j4nA1 THR 189 H 0.07 0.26 0.09 -0.55 8.28 8.15 1j4nA1 THR 189 HA 0.05 0.31 1.01 -0.75 4.39 5.01 1j4nA1 THR 189 HB 0.17 0.01 -0.01 -0.04 4.32 4.44 1j4nA1 THR 189 HG23 0.08 -0.02 -0.11 -0.04 1.22 1.13 1j4nA1 GLY 190 H -0.07 0.40 -0.14 -0.55 8.43 8.07 1j4nA1 GLY 190 HA2 -0.12 0.18 0.39 -0.51 4.01 3.94 1j4nA1 GLY 190 HA3 -0.14 0.08 0.55 -0.51 4.01 3.99 1j4nA1 CYS 191 H -0.17 -0.03 -0.55 -0.55 8.50 7.21 1j4nA1 CYS 191 HA -0.27 -0.21 0.14 -0.75 4.58 3.49 1j4nA1 CYS 191 HB2 -0.35 -0.21 -0.44 -0.04 2.97 1.94 1j4nA1 CYS 191 HB3 -0.62 0.22 -0.26 -0.04 2.97 2.28 1j4nA1 GLY 192 H -0.28 -0.10 -0.04 -0.55 8.43 7.47 1j4nA1 GLY 192 HA2 -0.32 0.36 0.83 -0.51 4.01 4.37 1j4nA1 GLY 192 HA3 -0.39 -0.05 0.26 -0.51 4.01 3.32 1j4nA1 ILE 193 H -0.13 0.02 0.09 -0.55 8.25 7.68 1j4nA1 ILE 193 HA -0.06 -0.02 0.29 -0.75 4.18 3.64 1j4nA1 ILE 193 HB -0.03 0.03 0.00 -0.04 1.89 1.85 1j4nA1 ILE 193 HG12 -0.17 0.03 -0.77 -0.04 1.49 0.55 1j4nA1 ILE 193 HG13 0.01 0.07 -0.09 -0.04 1.21 1.15 1j4nA1 ILE 193 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.64 1j4nA1 ILE 193 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1j4nA1 ASN 194 H -0.14 -0.02 -0.76 -0.55 8.53 7.06 1j4nA1 ASN 194 HA -0.04 -0.06 0.56 -0.75 4.76 4.47 1j4nA1 ASN 194 HB2 0.08 0.26 -0.14 -0.04 2.88 3.04 1j4nA1 ASN 194 HB3 0.05 0.12 0.10 -0.04 2.79 3.01 1j4nA1 ASN 194 HD21 0.09 0.16 0.05 -0.04 7.03 7.29 1j4nA1 ASN 194 HD22 -0.02 -0.31 -0.34 -0.04 7.74 7.03 1j4nA1 PRO 195 HA -0.84 0.23 0.51 -0.51 4.44 3.83 1j4nA1 PRO 195 HB2 -1.07 -0.07 0.17 -0.04 2.28 1.26 1j4nA1 PRO 195 HB3 -3.34 0.09 0.15 -0.04 2.02 -1.12 1j4nA1 PRO 195 HG2 -0.59 0.02 0.10 -0.04 2.03 1.52 1j4nA1 PRO 195 HG3 -0.75 0.25 0.30 -0.04 2.03 1.79 1j4nA1 PRO 195 HD2 -0.10 -0.14 0.18 -0.04 3.68 3.58 1j4nA1 PRO 195 HD3 -0.14 0.12 0.06 -0.04 3.65 3.64 1j4nA1 ALA 196 H -0.22 0.04 -0.11 -0.55 8.40 7.56 1j4nA1 ALA 196 HA 0.09 0.07 0.43 -0.75 4.34 4.19 1j4nA1 ALA 196 HB3 0.07 0.03 -0.08 -0.04 1.41 1.39 1j4nA1 ARG 197 H 0.01 0.25 -0.12 -0.55 8.46 8.04 1j4nA1 ARG 197 HA 0.06 0.06 0.51 -0.75 4.34 4.21 1j4nA1 ARG 197 HB2 0.16 -0.02 0.12 -0.04 1.90 2.11 1j4nA1 ARG 197 HB3 0.06 0.11 0.20 -0.04 1.80 2.13 1j4nA1 ARG 197 HG2 0.02 -0.01 0.02 -0.04 1.67 1.65 1j4nA1 ARG 197 HG3 0.15 -0.01 0.02 -0.04 1.67 1.80 1j4nA1 ARG 197 HD2 0.01 0.05 0.04 -0.04 3.22 3.28 1j4nA1 ARG 197 HD3 -0.06 -0.05 -0.36 -0.04 3.22 2.70 1j4nA1 SER 198 H -0.08 0.32 -0.03 -0.55 8.46 8.13 1j4nA1 SER 198 HA -0.10 0.11 0.50 -0.75 4.49 4.24 1j4nA1 SER 198 HB2 -0.08 0.05 0.19 -0.04 3.95 4.07 1j4nA1 SER 198 HB3 -0.06 0.00 0.07 -0.04 3.93 3.90 1j4nA1 PHE 199 H 0.31 0.64 0.01 -0.55 8.34 8.75 1j4nA1 PHE 199 HA 0.57 -0.03 0.31 -0.75 4.62 4.71 1j4nA1 PHE 199 HB2 0.60 0.06 0.13 -0.04 3.15 3.90 1j4nA1 PHE 199 HB3 0.28 0.06 0.16 -0.04 3.06 3.52 1j4nA1 PHE 199 HD2 0.56 0.03 -0.08 -0.04 7.28 7.74 1j4nA1 PHE 199 HE2 0.19 0.00 -0.06 -0.04 7.38 7.48 1j4nA1 PHE 199 HZ 0.16 0.01 -0.05 -0.04 7.32 7.41 1j4nA1 GLY 200 H 0.23 0.52 -0.23 -0.55 8.43 8.40 1j4nA1 GLY 200 HA2 0.11 -0.04 0.31 -0.51 4.01 3.89 1j4nA1 GLY 200 HA3 0.09 0.01 0.16 -0.51 4.01 3.76 1j4nA1 SER 201 H -0.01 0.45 -0.19 -0.55 8.46 8.16 1j4nA1 SER 201 HA -0.07 0.10 0.61 -0.75 4.49 4.39 1j4nA1 SER 201 HB2 -0.05 -0.01 0.20 -0.04 3.95 4.04 1j4nA1 SER 201 HB3 -0.06 0.02 -0.09 -0.04 3.93 3.76 1j4nA1 SER 202 H -0.15 0.45 0.06 -0.55 8.46 8.26 1j4nA1 SER 202 HA -0.31 0.08 0.38 -0.75 4.49 3.88 1j4nA1 SER 202 HB2 -0.99 0.09 0.08 -0.04 3.95 3.09 1j4nA1 SER 202 HB3 -0.12 -0.04 0.13 -0.04 3.93 3.86 1j4nA1 VAL 203 H -0.39 0.40 -0.49 -0.55 8.24 7.21 1j4nA1 VAL 203 HA -0.07 0.06 0.64 -0.75 4.13 4.01 1j4nA1 VAL 203 HB -0.05 -0.05 0.02 -0.04 2.12 2.00 1j4nA1 VAL 203 HG13 -0.64 0.10 -0.02 -0.04 0.97 0.37 1j4nA1 VAL 203 HG23 -0.08 0.07 0.02 -0.04 0.95 0.91 1j4nA1 ILE 204 H -0.16 0.41 -0.00 -0.55 8.25 7.95 1j4nA1 ILE 204 HA -0.17 0.02 0.44 -0.75 4.18 3.73 1j4nA1 ILE 204 HB -0.07 0.11 0.04 -0.04 1.89 1.93 1j4nA1 ILE 204 HG12 -0.05 0.14 0.18 -0.04 1.49 1.72 1j4nA1 ILE 204 HG13 -0.01 -0.06 -0.15 -0.04 1.21 0.94 1j4nA1 ILE 204 HG23 -0.02 -0.00 0.10 -0.04 0.93 0.96 1j4nA1 ILE 204 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1j4nA1 THR 205 H -0.24 -0.04 -1.05 -0.55 8.28 6.40 1j4nA1 THR 205 HA -0.04 0.20 0.80 -0.75 4.39 4.60 1j4nA1 THR 205 HB -0.10 -0.04 -0.02 -0.04 4.32 4.12 1j4nA1 THR 205 HG23 0.00 -0.02 0.07 -0.04 1.22 1.23 1j4nA1 HIS 206 H -0.35 0.29 -0.18 -0.55 8.41 7.62 1j4nA1 HIS 206 HA 0.35 0.01 0.38 -0.75 4.63 4.62 1j4nA1 HIS 206 HB2 0.07 0.11 -0.11 -0.04 3.26 3.30 1j4nA1 HIS 206 HB3 0.10 -0.11 0.19 -0.04 3.20 3.35 1j4nA1 HIS 206 HD2 0.07 -0.08 0.05 -0.04 6.97 6.97 1j4nA1 HIS 206 HE1 0.03 0.00 -0.07 -0.04 7.75 7.67 1j4nA1 ASN 207 H -0.08 0.21 -0.57 -0.55 8.53 7.54 1j4nA1 ASN 207 HA 0.15 0.08 0.97 -0.75 4.76 5.21 1j4nA1 ASN 207 HB2 0.04 0.17 0.02 -0.04 2.88 3.07 1j4nA1 ASN 207 HB3 -0.03 0.02 0.12 -0.04 2.79 2.86 1j4nA1 ASN 207 HD21 0.06 -0.05 -0.01 -0.04 7.03 6.99 1j4nA1 ASN 207 HD22 0.04 0.09 0.00 -0.04 7.74 7.84 1j4nA1 PHE 208 H 0.35 0.22 0.04 -0.55 8.34 8.40 1j4nA1 PHE 208 HA 0.09 0.25 0.86 -0.75 4.62 5.07 1j4nA1 PHE 208 HB2 0.03 0.04 0.03 -0.04 3.15 3.20 1j4nA1 PHE 208 HB3 0.04 -0.12 0.13 -0.04 3.06 3.08 1j4nA1 PHE 208 HD2 -0.22 -0.03 -0.28 -0.04 7.28 6.70 1j4nA1 PHE 208 HE2 -0.34 -0.01 -0.06 -0.04 7.38 6.94 1j4nA1 PHE 208 HZ -0.35 -0.02 -0.12 -0.04 7.32 6.79 1j4nA1 GLN 209 H 0.15 0.19 -0.19 -0.55 8.47 8.07 1j4nA1 GLN 209 HA 0.17 0.00 0.43 -0.75 4.36 4.21 1j4nA1 GLN 209 HB2 0.11 0.05 0.12 -0.04 2.15 2.39 1j4nA1 GLN 209 HB3 0.11 0.08 0.12 -0.04 2.02 2.29 1j4nA1 GLN 209 HG2 0.08 0.06 -0.00 -0.04 2.40 2.50 1j4nA1 GLN 209 HG3 0.10 -0.04 -0.17 -0.04 2.39 2.24 1j4nA1 GLN 209 HE21 0.07 0.02 0.02 -0.04 6.97 7.03 1j4nA1 GLN 209 HE22 0.08 -0.00 -0.00 -0.04 7.69 7.72 1j4nA1 ASP 210 H 0.26 0.17 0.28 -0.55 8.40 8.56 1j4nA1 ASP 210 HA 0.44 -0.02 0.43 -0.75 4.63 4.73 1j4nA1 ASP 210 HB2 -0.06 0.35 -0.06 -0.04 2.71 2.91 1j4nA1 ASP 210 HB3 -0.35 -0.14 0.20 -0.04 2.70 2.37 1j4nA1 HIS 211 H 0.25 0.44 -1.02 -0.55 8.41 7.55 1j4nA1 HIS 211 HA -0.01 0.09 0.21 -0.75 4.63 4.17 1j4nA1 HIS 211 HB2 0.15 0.06 -0.02 -0.04 3.26 3.41 1j4nA1 HIS 211 HB3 0.33 0.04 0.02 -0.04 3.20 3.55 1j4nA1 HIS 211 HD2 0.39 -0.03 -0.29 -0.04 6.97 7.00 1j4nA1 HIS 211 HE1 0.55 -0.06 -0.06 -0.04 7.75 8.13 1j4nA1 TRP 212 H 0.34 0.02 -0.84 -0.55 7.97 6.95 1j4nA1 TRP 212 HA 0.11 0.09 0.40 -0.75 4.62 4.46 1j4nA1 TRP 212 HB2 0.01 -0.01 0.05 -0.04 3.23 3.24 1j4nA1 TRP 212 HB3 0.04 0.06 0.05 -0.04 3.23 3.34 1j4nA1 TRP 212 HD1 0.01 -0.06 0.01 -0.04 7.22 7.14 1j4nA1 TRP 212 HE1 -0.03 0.00 0.10 -0.04 10.20 10.23 1j4nA1 TRP 212 HE3 -0.00 -0.05 -0.16 -0.04 7.59 7.33 1j4nA1 TRP 212 HZ2 -0.03 0.00 0.04 -0.04 7.44 7.41 1j4nA1 TRP 212 HZ3 -0.00 0.02 -0.02 -0.04 7.13 7.09 1j4nA1 TRP 212 HH2 -0.01 0.01 0.03 -0.04 7.19 7.18 1j4nA1 ILE 213 H -1.65 0.74 0.07 -0.55 8.25 6.86 1j4nA1 ILE 213 HA -0.94 -0.01 0.44 -0.75 4.18 2.92 1j4nA1 ILE 213 HB -1.57 -0.02 0.18 -0.04 1.89 0.43 1j4nA1 ILE 213 HG12 -0.36 -0.05 -0.02 -0.04 1.49 1.02 1j4nA1 ILE 213 HG13 -0.50 -0.02 0.18 -0.04 1.21 0.84 1j4nA1 ILE 213 HG23 -1.61 0.20 -0.05 -0.04 0.93 -0.58 1j4nA1 ILE 213 HD13 -0.26 -0.02 -0.05 -0.04 0.88 0.51 1j4nA1 PHE 214 H -0.56 0.48 -0.65 -0.55 8.34 7.06 1j4nA1 PHE 214 HA -0.22 0.02 0.66 -0.75 4.62 4.33 1j4nA1 PHE 214 HB2 -0.35 0.24 0.08 -0.04 3.15 3.08 1j4nA1 PHE 214 HB3 -0.29 -0.11 0.13 -0.04 3.06 2.75 1j4nA1 PHE 214 HD2 -0.20 -0.02 -0.13 -0.04 7.28 6.90 1j4nA1 PHE 214 HE2 -0.11 0.17 -0.13 -0.04 7.38 7.27 1j4nA1 PHE 214 HZ -0.10 0.01 -0.36 -0.04 7.32 6.82 1j4nA1 TRP 215 H 0.08 0.27 -0.27 -0.55 7.97 7.49 1j4nA1 TRP 215 HA -0.39 0.08 0.87 -0.75 4.62 4.42 1j4nA1 TRP 215 HB2 -0.07 0.11 0.18 -0.04 3.23 3.40 1j4nA1 TRP 215 HB3 -0.34 -0.00 0.00 -0.04 3.23 2.85 1j4nA1 TRP 215 HD1 -0.22 0.18 -0.13 -0.04 7.22 7.01 1j4nA1 TRP 215 HE1 0.64 0.04 -0.04 -0.04 10.20 10.80 1j4nA1 TRP 215 HE3 -0.82 -0.01 0.01 -0.04 7.59 6.72 1j4nA1 TRP 215 HZ2 -0.27 0.05 -0.07 -0.04 7.44 7.12 1j4nA1 TRP 215 HZ3 0.08 0.00 -0.01 -0.04 7.13 7.17 1j4nA1 TRP 215 HH2 -0.15 0.03 -0.03 -0.04 7.19 6.99 1j4nA1 VAL 216 H 0.18 0.47 0.22 -0.55 8.24 8.56 1j4nA1 VAL 216 HA 0.20 0.10 0.41 -0.75 4.13 4.09 1j4nA1 VAL 216 HB 0.32 0.04 0.09 -0.04 2.12 2.52 1j4nA1 VAL 216 HG13 0.18 0.11 0.05 -0.04 0.97 1.27 1j4nA1 VAL 216 HG23 0.23 0.01 -0.08 -0.04 0.95 1.07 1j4nA1 GLY 217 H -0.02 0.24 -0.15 -0.55 8.43 7.95 1j4nA1 GLY 217 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 1j4nA1 GLY 217 HA3 -0.02 0.08 0.28 -0.51 4.01 3.84 1j4nA1 PRO 218 HA 0.06 0.14 0.49 -0.51 4.44 4.61 1j4nA1 PRO 218 HB2 0.10 0.02 -0.08 -0.04 2.28 2.27 1j4nA1 PRO 218 HB3 -0.01 -0.07 -0.05 -0.04 2.02 1.85 1j4nA1 PRO 218 HG2 -0.15 0.08 -0.01 -0.04 2.03 1.92 1j4nA1 PRO 218 HG3 -0.20 0.22 -0.13 -0.04 2.03 1.88 1j4nA1 PRO 218 HD2 -0.03 -0.11 -0.55 -0.04 3.68 2.96 1j4nA1 PRO 218 HD3 -0.02 0.06 -0.08 -0.04 3.65 3.58 1j4nA1 PHE 219 H 0.28 0.50 -0.08 -0.55 8.34 8.49 1j4nA1 PHE 219 HA 0.06 -0.00 0.31 -0.75 4.62 4.23 1j4nA1 PHE 219 HB2 0.16 0.30 0.12 -0.04 3.15 3.68 1j4nA1 PHE 219 HB3 0.13 0.00 -0.03 -0.04 3.06 3.11 1j4nA1 PHE 219 HD2 0.13 -0.06 -0.06 -0.04 7.28 7.24 1j4nA1 PHE 219 HE2 0.15 -0.11 -0.16 -0.04 7.38 7.21 1j4nA1 PHE 219 HZ 0.29 -0.03 -0.02 -0.04 7.32 7.52 1j4nA1 ILE 220 H 0.19 0.29 -0.67 -0.55 8.25 7.51 1j4nA1 ILE 220 HA 0.12 0.04 0.52 -0.75 4.18 4.11 1j4nA1 ILE 220 HB 0.10 0.10 0.24 -0.04 1.89 2.28 1j4nA1 ILE 220 HG12 0.11 -0.06 0.04 -0.04 1.49 1.54 1j4nA1 ILE 220 HG13 0.16 0.10 0.12 -0.04 1.21 1.55 1j4nA1 ILE 220 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.80 1j4nA1 ILE 220 HD13 0.11 -0.05 -0.05 -0.04 0.88 0.85 1j4nA1 GLY 221 H 0.08 0.53 0.07 -0.55 8.43 8.57 1j4nA1 GLY 221 HA2 0.05 -0.02 0.43 -0.51 4.01 3.96 1j4nA1 GLY 221 HA3 0.05 0.09 0.44 -0.51 4.01 4.07 1j4nA1 ALA 222 H 0.09 0.70 -0.25 -0.55 8.40 8.39 1j4nA1 ALA 222 HA 0.03 0.01 0.39 -0.75 4.34 4.02 1j4nA1 ALA 222 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1j4nA1 ALA 223 H 0.07 0.43 -0.23 -0.55 8.40 8.12 1j4nA1 ALA 223 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 1j4nA1 ALA 223 HB3 0.06 0.04 0.16 -0.04 1.41 1.63 1j4nA1 LEU 224 H 0.05 0.59 -0.08 -0.55 8.37 8.39 1j4nA1 LEU 224 HA 0.05 -0.00 0.42 -0.75 4.35 4.06 1j4nA1 LEU 224 HB2 0.04 0.12 0.12 -0.04 1.64 1.88 1j4nA1 LEU 224 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 1j4nA1 LEU 224 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 1j4nA1 LEU 224 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1j4nA1 LEU 224 HD23 0.05 -0.04 -0.14 -0.04 0.89 0.72 1j4nA1 ALA 225 H 0.05 0.45 -0.42 -0.55 8.40 7.94 1j4nA1 ALA 225 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 1j4nA1 ALA 225 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1j4nA1 VAL 226 H 0.07 0.64 0.11 -0.55 8.24 8.51 1j4nA1 VAL 226 HA 0.14 -0.01 0.37 -0.75 4.13 3.88 1j4nA1 VAL 226 HB 0.11 0.03 0.07 -0.04 2.12 2.29 1j4nA1 VAL 226 HG13 0.21 -0.01 -0.21 -0.04 0.97 0.92 1j4nA1 VAL 226 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 1j4nA1 LEU 227 H 0.12 0.51 -0.38 -0.55 8.37 8.07 1j4nA1 LEU 227 HA 0.28 0.04 0.40 -0.75 4.35 4.33 1j4nA1 LEU 227 HB2 0.03 0.00 0.06 -0.04 1.64 1.69 1j4nA1 LEU 227 HB3 0.07 0.07 0.13 -0.04 1.64 1.87 1j4nA1 LEU 227 HG 0.06 -0.00 -0.31 -0.04 1.64 1.35 1j4nA1 LEU 227 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1j4nA1 LEU 227 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1j4nA1 ILE 228 H 0.12 0.57 -0.09 -0.55 8.25 8.29 1j4nA1 ILE 228 HA 0.10 -0.00 0.49 -0.75 4.18 4.01 1j4nA1 ILE 228 HB 0.10 0.11 0.21 -0.04 1.89 2.28 1j4nA1 ILE 228 HG12 0.06 -0.09 0.05 -0.04 1.49 1.46 1j4nA1 ILE 228 HG13 0.07 0.20 0.19 -0.04 1.21 1.63 1j4nA1 ILE 228 HG23 0.08 -0.03 -0.06 -0.04 0.93 0.88 1j4nA1 ILE 228 HD13 0.05 -0.05 -0.03 -0.04 0.88 0.82 1j4nA1 TYR 229 H 0.21 0.62 -0.03 -0.55 8.29 8.54 1j4nA1 TYR 229 HA 0.01 0.02 0.68 -0.75 4.56 4.52 1j4nA1 TYR 229 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 1j4nA1 TYR 229 HB3 0.01 0.03 0.08 -0.04 2.98 3.06 1j4nA1 TYR 229 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 1j4nA1 TYR 229 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1j4nA1 ASP 230 H 0.15 0.39 0.04 -0.55 8.40 8.44 1j4nA1 ASP 230 HA -0.21 0.29 0.46 -0.75 4.63 4.41 1j4nA1 ASP 230 HB2 0.03 0.36 0.21 -0.04 2.71 3.26 1j4nA1 ASP 230 HB3 -0.75 -0.07 0.09 -0.04 2.70 1.92 1j4nA1 PHE 231 H 0.15 0.15 -0.37 -0.55 8.34 7.73 1j4nA1 PHE 231 HA -0.02 0.21 0.99 -0.75 4.62 5.05 1j4nA1 PHE 231 HB2 0.01 0.15 0.08 -0.04 3.15 3.35 1j4nA1 PHE 231 HB3 0.00 -0.08 0.06 -0.04 3.06 3.01 1j4nA1 PHE 231 HD2 0.02 0.05 0.02 -0.04 7.28 7.33 1j4nA1 PHE 231 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1j4nA1 PHE 231 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1j4nA1 ILE 232 H 0.09 0.10 -0.05 -0.55 8.25 7.84 1j4nA1 ILE 232 HA 0.05 0.20 0.99 -0.75 4.18 4.66 1j4nA1 ILE 232 HB 0.05 0.11 0.26 -0.04 1.89 2.28 1j4nA1 ILE 232 HG12 0.06 0.01 -0.09 -0.04 1.49 1.42 1j4nA1 ILE 232 HG13 0.11 0.09 -0.10 -0.04 1.21 1.27 1j4nA1 ILE 232 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1j4nA1 ILE 232 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.80 1j4nA1 LEU 233 H -0.04 0.51 0.26 -0.55 8.37 8.55 1j4nA1 LEU 233 HA -0.06 0.16 0.89 -0.75 4.35 4.59 1j4nA1 LEU 233 HB2 -0.10 0.01 0.15 -0.04 1.64 1.66 1j4nA1 LEU 233 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.55 1j4nA1 LEU 233 HG 0.02 0.14 0.10 -0.04 1.64 1.86 1j4nA1 LEU 233 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.87 1j4nA1 LEU 233 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 1j4nA1 ALA 234 H -0.34 0.60 0.10 -0.55 8.40 8.22 1j4nA1 ALA 234 HA -0.24 0.16 0.85 -0.75 4.34 4.35 1j4nA1 ALA 234 HB3 -0.87 -0.04 0.03 -0.04 1.41 0.49 1j4nA1 PRO 235 HA -0.24 0.31 0.64 -0.51 4.44 4.63 1j4nA1 PRO 235 HB2 -0.08 -0.07 -0.10 -0.04 2.28 1.99 1j4nA1 PRO 235 HB3 -0.13 0.08 0.07 -0.04 2.02 2.00 1j4nA1 PRO 235 HG2 -0.05 0.04 -0.20 -0.04 2.03 1.77 1j4nA1 PRO 235 HG3 -0.09 -0.06 -0.63 -0.04 2.03 1.22 1j4nA1 PRO 235 HD2 -0.10 0.05 -0.06 -0.04 3.68 3.53 1j4nA1 PRO 235 HD3 -0.13 0.10 -0.86 -0.04 3.65 2.72 1j4nA1 ARG 236 H -0.20 0.22 0.27 -0.55 8.46 8.20 1j4nA1 ARG 236 HA -0.07 0.10 0.70 -0.75 4.34 4.32 1j4nA1 ARG 236 HB2 -0.09 0.02 0.16 -0.04 1.90 1.94 1j4nA1 ARG 236 HB3 -0.05 -0.10 0.12 -0.04 1.80 1.73 1j4nA1 ARG 236 HG2 -0.05 0.02 0.07 -0.04 1.67 1.67 1j4nA1 ARG 236 HG3 -0.05 0.03 0.04 -0.04 1.67 1.65 1j4nA1 ARG 236 HD2 -0.16 0.06 0.10 -0.04 3.22 3.19 1j4nA1 ARG 236 HD3 -0.21 -0.00 0.19 -0.04 3.22 3.15 1j4nA1 SER 237 H -0.04 0.14 0.12 -0.55 8.46 8.14 1j4nA1 SER 237 HA -0.03 0.20 0.59 -0.75 4.49 4.50 1j4nA1 SER 237 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.97 1j4nA1 SER 237 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.03 1j4nA1 SER 238 H -0.03 0.09 -0.52 -0.55 8.46 7.45 1j4nA1 SER 238 HA -0.00 0.14 0.83 -0.75 4.49 4.70 1j4nA1 SER 238 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1j4nA1 SER 238 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.87 1j4nA1 ASP 239 H 0.01 0.07 0.15 -0.55 8.40 8.07 1j4nA1 ASP 239 HA 0.02 0.24 0.65 -0.75 4.63 4.78 1j4nA1 ASP 239 HB2 0.01 0.10 0.10 -0.04 2.71 2.88 1j4nA1 ASP 239 HB3 0.01 -0.06 0.08 -0.04 2.70 2.69 1j4nA1 LEU 240 H 0.04 0.18 0.19 -0.55 8.37 8.24 1j4nA1 LEU 240 HA 0.06 0.18 0.45 -0.75 4.35 4.28 1j4nA1 LEU 240 HB2 0.09 0.12 0.16 -0.04 1.64 1.96 1j4nA1 LEU 240 HB3 0.04 -0.07 0.19 -0.04 1.64 1.76 1j4nA1 LEU 240 HG 0.03 -0.04 -0.26 -0.04 1.64 1.33 1j4nA1 LEU 240 HD13 0.10 0.01 0.04 -0.04 0.93 1.04 1j4nA1 LEU 240 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1j4nA1 THR 241 H 0.01 0.12 -0.00 -0.55 8.28 7.86 1j4nA1 THR 241 HA -0.01 0.07 0.33 -0.75 4.39 4.02 1j4nA1 THR 241 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1j4nA1 THR 241 HG23 -0.01 0.00 0.07 -0.04 1.22 1.25 1j4nA1 ASP 242 H 0.01 0.13 -0.57 -0.55 8.40 7.42 1j4nA1 ASP 242 HA 0.01 0.11 0.64 -0.75 4.63 4.63 1j4nA1 ASP 242 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 1j4nA1 ASP 242 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 1j4nA1 ARG 243 H 0.03 0.34 0.05 -0.55 8.46 8.32 1j4nA1 ARG 243 HA 0.03 0.10 0.49 -0.75 4.34 4.21 1j4nA1 ARG 243 HB2 0.06 -0.01 0.18 -0.04 1.90 2.09 1j4nA1 ARG 243 HB3 0.05 0.10 0.06 -0.04 1.80 1.97 1j4nA1 ARG 243 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1j4nA1 ARG 243 HG3 0.03 0.21 0.04 -0.04 1.67 1.90 1j4nA1 ARG 243 HD2 0.06 -0.08 -0.03 -0.04 3.22 3.12 1j4nA1 ARG 243 HD3 0.00 0.11 0.00 -0.04 3.22 3.29 1j4nA1 VAL 244 H 0.04 0.54 -0.06 -0.55 8.24 8.21 1j4nA1 VAL 244 HA 0.11 0.03 0.32 -0.75 4.13 3.84 1j4nA1 VAL 244 HB -0.02 0.16 0.01 -0.04 2.12 2.23 1j4nA1 VAL 244 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.74 1j4nA1 VAL 244 HG23 0.01 0.09 -0.04 -0.04 0.95 0.97 1j4nA1 LYS 245 H 0.03 0.27 -0.63 -0.55 8.42 7.54 1j4nA1 LYS 245 HA 0.05 -0.05 0.35 -0.75 4.32 3.92 1j4nA1 LYS 245 HB2 0.04 0.24 0.10 -0.04 1.87 2.21 1j4nA1 LYS 245 HB3 0.03 -0.08 0.07 -0.04 1.79 1.77 1j4nA1 LYS 245 HG2 0.01 -0.09 0.10 -0.04 1.46 1.44 1j4nA1 LYS 245 HG3 0.01 0.11 0.23 -0.04 1.46 1.77 1j4nA1 LYS 245 HD2 0.02 0.15 0.16 -0.04 1.69 1.98 1j4nA1 LYS 245 HD3 0.01 -0.05 0.06 -0.04 1.68 1.66 1j4nA1 LYS 245 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1j4nA1 LYS 245 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1j4nA1 VAL 246 H 0.08 0.73 -0.36 -0.55 8.24 8.14 1j4nA1 VAL 246 HA 0.06 -0.05 0.31 -0.75 4.13 3.70 1j4nA1 VAL 246 HB 0.09 0.04 -0.01 -0.04 2.12 2.19 1j4nA1 VAL 246 HG13 0.04 -0.00 -0.41 -0.04 0.97 0.56 1j4nA1 VAL 246 HG23 0.04 0.11 0.13 -0.04 0.95 1.20 1j4nA1 TRP 247 H 0.28 0.86 -0.23 -0.55 7.97 8.33 1j4nA1 TRP 247 HA 0.00 -0.04 0.44 -0.75 4.62 4.26 1j4nA1 TRP 247 HB2 0.01 -0.04 0.16 -0.04 3.23 3.31 1j4nA1 TRP 247 HB3 0.00 0.32 0.17 -0.04 3.23 3.69 1j4nA1 TRP 247 HD1 -0.00 0.04 -0.46 -0.04 7.22 6.76 1j4nA1 TRP 247 HE1 0.00 -0.01 -0.05 -0.04 10.20 10.09 1j4nA1 TRP 247 HE3 0.01 0.05 0.03 -0.04 7.59 7.64 1j4nA1 TRP 247 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1j4nA1 TRP 247 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 1j4nA1 TRP 247 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.15 1j4nA1 THR 248 H 0.27 0.42 -0.29 -0.55 8.28 8.13 1j4nA1 THR 248 HA 0.12 0.04 0.79 -0.75 4.39 4.58 1j4nA1 THR 248 HB 0.12 0.09 0.11 -0.04 4.32 4.60 1j4nA1 THR 248 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 1j4nA1 SER 249 H 0.07 0.27 -0.01 -0.55 8.46 8.25 1j4nA1 SER 249 HA -0.01 0.14 0.59 -0.75 4.49 4.45 1j4nA1 SER 249 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1j4nA1 SER 249 HB3 -0.01 0.14 0.05 -0.04 3.93 4.07